14-Hydroxy-3-oxocard-20(22)-enolide
Basic information
- CAS
1102-88-1- Standard SMILES
C[C@]12CCC(=O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
REJBTXQSIQFRRE-AVYQLUFWSA-N- Molecular formula
- C23H32O4
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.2300595
Names & identifiers
- Preferred name
- 14-Hydroxy-3-oxocard-20(22)-enolide
- IUPAC
- 3-[(5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
SCHEMBL13239630DTXSID1091153214-Hydroxy-3-oxocard-20(22)-enolide(8xi,9xi)-14-Hydroxy-3-oxo-5beta-card-20(22)-enolide
Database identifiers
- CAS
1102-88-1- PubChem CID
- 14197
- DTXSID
DTXSID10911532
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 726
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Compound notes
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