3beta-Hydroxy-2,3-dihydrowithanolide F
Basic information
- CAS
87168-24-9- Standard SMILES
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1- InChIKey
BQRGHHNBIPOTTJ-AIYKJBCKSA-N- Molecular formula
- C28H40O7
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.27740361
Names & identifiers
- Preferred name
- 3beta-Hydroxy-2,3-dihydrowithanolide F
- IUPAC
- (2R)-2-[(1S)-1-hydroxy-1-[(3R,8R,9S,10R,13S,14R,17S)-3,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Names & synonyms
6647D2PNR53.BETA.-HYDROXY-2,3-DIHYDROWITHANOLIDE F(2R)-2-((1S)-1-HYDROXY-1-((3R,8R,9S,10R,13S,14R,17S)-3,14,17-TRIHYDROXY-10,13-DIMETHYL-1-OXO-2,3,4,7,8,9,11,12,15,16-DECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)ETHYL)-4,5-DIMETHYL-2,3-DIHYDROPYRAN-6-ONEERGOSTA-5,24-DIEN-26-OIC ACID, 3,14,17,20,22-PENTAHYDROXY-1-OXO-, .DELTA.-LACTONE, (3.BETA.,17.ALPHA.,22R)-
Database identifiers
- CAS
87168-24-9- PubChem CID
- 101288293
- UNII
- 6647D2PNR5
- Nikkaji
- J146.607K
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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