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Heterocyclic building blocks

PbTx 3

Also known as Brevetoxin-3, PbTx-3

CAS 85079-48-7Formula C50H72O14Molar mass 897.11 g/molEC 110-215-2
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Hazardous to the environment 1 supplier listed
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PbTx 3 chemical structure, C50H72O14, CAS 85079-48-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
85079-48-7
Formula
C50H72O14
Molar mass
897.11 g/mol
EC number
110-215-2
HS code
293220
Category
Heterocyclic building blocks

What is PbTx 3?

Plain description, key identifiers and synonyms

Brevetoxin-3 has been reported in Karenia brevis.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
CAS number
85079-48-7
EC number
110-215-2
Molecular formula
C50H72O14
InChIKey
BKMHDYJRAAJTAD-FGRVLNGBSA-N
InChI
InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
Canonical SMILES
C=C(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1
Isomeric SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(=C)CO)O)C)C)(O[C@@]6(CC5)C)C

Synonyms

  • Brevetoxin-3
  • PbTx-3

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
897.11 g/molcalc.
Exact mass
896.4922 Dacalc.
LogP (octanol/water)
5.27calc.
Topological polar surface area
159.1 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
14calc.
Rotatable bonds
3calc.
Heavy atoms
64calc.
Rings
11calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.86calc.
Formal charge
0calc.
Stereocentres
23calc.
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, O=C1C=CC2OC3CC4OC5CCC6OC7CC8OC9CC%10OC%11CCCOC%11CC%10OC9C=CCC8OC7CC6OC5CCC4OC3CC2O1

O=C1C=CC2OC3CC4OC5CCC6OC7CC8OC9CC%10OC%11CCCOC%11CC%10OC9C=CCC8OC7CC6OC5CCC4OC3CC2O1

11 rings, 51 atoms.

9 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)
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H300Fatal if swallowed.
  • H400Very toxic to aquatic life.
  • H410Very toxic to aquatic life with long lasting effects.
Precautionary statements (9)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P273Avoid release to the environment.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P391Collect spillage.
  • 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

PbTx 3 suppliers

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Where suppliers are based

1 supplier in 1 country

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PbTx 3 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

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 PbTx 3 is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for PbTx 3 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about PbTx 3, based on the data on this page

What is PbTx 3?

Brevetoxin-3 has been reported in Karenia brevis.

What is the CAS number of PbTx 3?

The CAS registry number of PbTx 3 is 85079-48-7.

What is the molecular formula and weight of PbTx 3?

The molecular formula of PbTx 3 is C50H72O14 and its molar mass is 897.11 g/mol.

What is PbTx 3 used for?

Known uses and roles of PbTx 3 include building blocks in research and laboratory.

Is PbTx 3 hazardous?

PbTx 3 carries the GHS signal word "Danger". Main hazards: fatal if swallowed, very toxic to aquatic life, very toxic to aquatic life with long lasting effects. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of PbTx 3?

PbTx 3 is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy PbTx 3?

CompoundList lists 1 supplier of PbTx 3 in United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of PbTx 3?

Suppliers quote PbTx 3 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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