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Heterocyclic compounds

Palytoxin

Also known as Palytoxin (acetal), Palytoxin from palythoa toxica or palythoa tuberculosa, Palytoxin (C43-C47-hemiacetal)

CAS 77734-91-9Formula C129H223N3O54Molar mass 2,680.17 g/molEC 629-774-3
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Serious health hazard
Get quotes Safety data
Palytoxin chemical structure, C129H223N3O54, CAS 77734-91-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
77734-91-9
Formula
C129H223N3O54
Appearance
Non-crystalline /solid/
Solubility
Water soluble substance
HS code
293219
Category
Heterocyclic compounds
Illustrative photo, 25 kg white woven sacks of powder on a pallet in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is Palytoxin?

Plain description, key identifiers and synonyms

Palytoxin is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has a role as a toxin.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
CAS number
77734-91-9 CAS number cross-checkedOther or deprecated CAS: 11077-03-5
EC number
629-774-3
Molecular formula
C129H223N3O54
UNII
OQ17NC0MOV
InChIKey
CWODDUGJZSCNGB-HQNRRURTSA-N
InChI
InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
Canonical SMILES
C=C(C=CCC(O)C(O)C(O)CC=CC=CC(O)CC1OC(CC(O)C(O)CC2OC(C(O)C(O)CCC(O)C=CC(C)C(O)CC3(O)OC(CC(O)CCCCCCCC45CC(C)CC(C)(O4)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C4OC(CC(O)C(O)C(C)=CC(O)CC(C)C(O)C(=O)NC=CC(=O)NCCCO)C(O)C(O)C4O)O5)C(O)C(O)C3O)CC(O)C2O)C(O)C(O)C1O)CCC(O)C(O)C(O)C(C)CC1OC(C=CC(O)C(O)CC2CC3CC(O2)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C1O
Isomeric SMILES
C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C

Synonyms

  • Palytoxin (acetal)
  • Palytoxin from palythoa toxica or palythoa tuberculosa
  • Palytoxin (C43-C47-hemiacetal)
  • PLTX

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
Non-crystalline /solid/exp.
Solubility
Water soluble substanceexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
2,680.17 g/molcalc.
Exact mass
2,678.4796 Dacalc.
LogP (octanol/water)
-8.64calc.
Topological polar surface area
1,026 Ųcalc.
Hydrogen bond donors
45calc.
Hydrogen bond acceptors
55calc.
Rotatable bonds
80calc.
Heavy atoms
186calc.
Rings
10calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.86calc.
Formal charge
0calc.
Stereocentres
64calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C=C(C=CCCCCCC=CC=CCCC1CCCC(CCCCC2CCCC(CCCCCC=CCCCC3CCCC(CCCCCCCCCC45CCCC(O4)C(CCCCCCCCCCCCC4CCCCO4)O5)O3)O2)O1)CCCCCCCC1CCCC(C=CCCCC2CC3CC(O2)C(CCC2CCCO2)O3)O1

C=C(C=CCCCCCC=CC=CCCC1CCCC(CCCCC2CCCC(CCCCCC=CCCCC3CCCC(CCCCCCCCCC45CCCC(O4)C(CCCCCCCCCCCCC4CCCCO4)O5)O3)O2)O1)CCCCCCCC1CCCC(C=CCCCC2CC3CC(O2)C(CCC2CCCO2)O3)O1

10 rings, 115 atoms.

3 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H300Fatal if swallowed.
  • H310Fatal in contact with skin.
  • H330Fatal if inhaled.
  • H351Suspected of causing cancer.
Precautionary statements (20)
  • P203Obtain, read and follow all safety instructions before use.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P318If exposed or concerned, get medical advice.
  • P320Specific treatment is urgent (see supplemental first aid instructions on the label).
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

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Palytoxin price

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Uses and applications

What the substance is used for, by industry and function

Roles

  • metabolite
  • poison
  • toxin

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Palytoxin is traded under.

HS 2932.19Indicative HS code

Compounds containing an unfused furan ring (whether or not hydrogenated) in the…

World exports in 2024
$2.62B
−6.4% vs 2023, imports $2.56B
2019 to 2024
Top exporters
  1. Germany57.9%
  2. Italy11.5%
  3. China10.4%
Top importers
  1. Greece40.4%
  2. Japan16.3%
  3. Germany12.8%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Palytoxin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Palytoxin, based on the data on this page

What is Palytoxin?

Palytoxin is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey.

What is the CAS number of Palytoxin?

The CAS registry number of Palytoxin is 77734-91-9. Other or deprecated CAS numbers: 11077-03-5.

What is the molecular formula and weight of Palytoxin?

The molecular formula of Palytoxin is C129H223N3O54 and its molar mass is 2,680.17 g/mol.

What is Palytoxin used for?

Known uses and roles of Palytoxin include metabolite, poison and toxin.

Is Palytoxin hazardous?

Palytoxin carries the GHS signal word "Danger". Main hazards: fatal if swallowed, fatal in contact with skin, fatal if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Palytoxin?

Palytoxin is usually classified under HS code 293219 (Compounds containing an unfused furan ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Palytoxin?

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What is the price of Palytoxin?

Suppliers quote Palytoxin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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