Wilforlide B
Basic information
- CAS
84104-70-1- Standard SMILES
CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
SNNNDALPPUPEKW-RSWVLDSRSA-N- Molecular formula
- C30H44O3
- Average molar mass
- 452.7 g/mol
- Monoisotopic mass
- 452.32904526
Overview
22,29-Epoxyolean-12-ene-3,29-dione has been reported in Tripterygium wilfordii and Tripterygium regelii with data available.
Names & identifiers
- Preferred name
- Wilforlide B
- IUPAC
- (1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione
- English name
- wilforlide B
- Molecular formula
- C30H44O3
- Molecular weight
- 452.675
Names & synonyms
Wilforlide B84104-70-1(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo(19.2.1.02,19.05,18.06,15.09,14)tetracos-17-ene-11,22-dioneRefChem:194856CHEMBL484854SCHEMBL29552607DTXSID901004387HY-N9390EX-A1027822,29-Epoxyolean-12-ene-3,29-dioneDA-68700
Show more names
Diazoxide Impurity 5Olean-12-en-29-oic acid, 22-hydroxy-3-oxo-, γ-lactone, (20α,22α)-
CS-015966622beta-22,29-Epoxyolean-12-ene-3,29-dioneOlean-12-en-29-oic acid, 22-hydroxy-3-oxo-, gamma-lactone, (20alpha,22alpha)-
Database identifiers
- CAS
84104-70-1- PubChem CID
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 977
Physicochemical properties
- Boiling point
- 553.3 · 553.3±50.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
UsesWilforlide B, a natural norditerpenoid, possesses anti-tumor activity in human cancer cells[1].
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Compound notes
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