Basic information
- CAS
2842-85-5- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
ZXYZKJDCZKIVKY-SXJNBOBCSA-N- Molecular formula
- C23H32O5
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.22497412
Names & identifiers
- Preferred name
- 3,14-Dihydroxy-12-oxocard-20(22)-enolide
- IUPAC
- 3-[(3S,5R,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
DTXSID409510823,14-Dihydroxy-12-oxocard-20(22)-enolide3beta,14-Dihydroxy-12-oxo-5beta-card-20(22)-enolide(8xi,9xi)-3beta,14-Dihydroxy-12-oxo-5beta-card-20(22)-enolide
Database identifiers
- CAS
2842-85-5- PubChem CID
- 17828
- DTXSID
DTXSID40951082
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 758
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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