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Heterocyclic compounds

Calyculin E

Also known as CalyculinE

CAS 133445-05-3Formula C50H81N4O15PMolar mass 1,009.19 g/mol
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Calyculin E chemical structure, C50H81N4O15P, CAS 133445-05-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
133445-05-3
Formula
C50H81N4O15P
Molar mass
1,009.19 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Calyculin E?

Plain description, key identifiers and synonyms

Calyculin E has been reported in Lamellomorpha strongylata and Discodermia.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9Z,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
CAS number
133445-05-3
Molecular formula
C50H81N4O15P
InChIKey
FKAWLXNLHHIHLA-MJRDKPGKSA-N
InChI
InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17-,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
Canonical SMILES
COCC(C(O)C(O)C(=O)NCCC(C)c1nc(C=CCC2OC3(CC(O)C2C)OC(C(CC(O)C(C)C(O)C(C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)C(OP(=O)(O)O)C3(C)C)co1)N(C)C
Isomeric SMILES
C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C\C=C\C(=C/C#N)\C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O

Synonyms

  • CalyculinE

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
1,009.19 g/molcalc.
Exact mass
1,008.5436 Dacalc.
LogP (octanol/water)
4.69calc.
Topological polar surface area
287 Ųcalc.
Hydrogen bond donors
8calc.
Hydrogen bond acceptors
16calc.
Rotatable bonds
26calc.
Heavy atoms
70calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.7calc.
Formal charge
0calc.
Stereocentres
15calc.
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(=Cc1cocn1)CC1CCCC2(CCCO2)O1

C(=Cc1cocn1)CC1CCCC2(CCCO2)O1

3 rings, 18 atoms.

8 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Calyculin E suppliers

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Calyculin E 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Calyculin E is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Calyculin E, based on the data on this page

What is Calyculin E?

Calyculin E has been reported in Lamellomorpha strongylata and Discodermia.

What is the CAS number of Calyculin E?

The CAS registry number of Calyculin E is 133445-05-3.

What is the molecular formula and weight of Calyculin E?

The molecular formula of Calyculin E is C50H81N4O15P and its molar mass is 1,009.19 g/mol.

Is Calyculin E hazardous?

No GHS hazard classification for Calyculin E is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Calyculin E?

Calyculin E is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Calyculin E?

Post a free request on CompoundList and suppliers of Calyculin E will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Calyculin E?

Suppliers quote Calyculin E 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

Practical guides that help when you source, ship or handle Calyculin E

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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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