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Screening compounds

Celastranhydride

Also known as methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate, methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo(12.8.0.02,11.05,10.015,20)docosa-2,4,9-triene-17-carboxylate, 2,4-Dioxo-23,24-dinor-3-oxa-D:A-friedoolean-1(10),5,7-trien-29-oic acid methyl ester

CAS 118075-30-2Formula C28H36O5Molar mass 452.59 g/mol
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Celastranhydride chemical structure, C28H36O5, CAS 118075-30-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
118075-30-2
Formula
C28H36O5
Molar mass
452.59 g/mol
HS code
291720
Category
Screening compounds

What is Celastranhydride?

Plain description, key identifiers and synonyms

Celastranhydride has been reported in Pleurostylia opposita and Gymnosporia emarginata.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CAS number
118075-30-2
Molecular formula
C28H36O5
InChIKey
AFYNUVCDKLFCAU-PTDFUWQFSA-N
InChI
InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3/t20-,24-,25-,26+,27-,28+/m1/s1
Canonical SMILES
COC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=O)OC(=O)C=C5C4(C)CCC3(C)C2C1
Isomeric SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)OC5=O)[C@]3(CC2)C)C)C)(C)C(=O)OC

Synonyms

  • methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
  • methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo(12.8.0.02,11.05,10.015,20)docosa-2,4,9-triene-17-carboxylate
  • 2,4-Dioxo-23,24-dinor-3-oxa-D:A-friedoolean-1(10),5,7-trien-29-oic acid methyl ester

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
452.59 g/molcalc.
Exact mass
452.2563 Dacalc.
LogP (octanol/water)
5.45calc.
Topological polar surface area
69.67 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
1calc.
Heavy atoms
33calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.68calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (1 violation)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=C2C(=CC=C3C2CCC2C3CCC3CCCCC32)C(=O)O1

O=C1C=C2C(=CC=C3C2CCC2C3CCC3CCCCC32)C(=O)O1

5 rings, 24 atoms.

No other chemical in our database has 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.

Celastranhydride suppliers

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Celastranhydride 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 Celastranhydride is traded under.

HS 2917.20Indicative HS code

Cyclanic, cyclenic or cycloterpenic polycarboxylic acids, their anhydrides, halides…

World exports in 2024
$338M
+10.9% vs 2023, imports $464M
2019 to 2024
Top exporters
  1. China37.1%
  2. United States16.2%
  3. Italy15.5%
Top importers
  1. India * partner reported11.6%
  2. China9.4%
  3. Germany8.9%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Celastranhydride?

Celastranhydride has been reported in Pleurostylia opposita and Gymnosporia emarginata.

What is the CAS number of Celastranhydride?

The CAS registry number of Celastranhydride is 118075-30-2.

What is the molecular formula and weight of Celastranhydride?

The molecular formula of Celastranhydride is C28H36O5 and its molar mass is 452.59 g/mol.

What is Celastranhydride used for?

Known uses and roles of Celastranhydride include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Celastranhydride hazardous?

No GHS hazard classification for Celastranhydride 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 Celastranhydride?

Celastranhydride is usually classified under HS code 291720 (Cyclanic, cyclenic or cycloterpenic polycarboxylic acids, their anhydrides, halides…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Celastranhydride?

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What is the price of Celastranhydride?

Suppliers quote Celastranhydride 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 Celastranhydride

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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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