5,14-Dihydroxy-19-oxo-3-(propanoyloxy)card-20(22)-enolide
Basic information
- CAS
39006-75-2- Standard SMILES
CCC(=O)O[C@H]1CC[C@]2(C=O)C3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1- InChIKey
ZSSOYNQTXFXTDP-YEQYUSRPSA-N- Molecular formula
- C26H36O7
- Average molar mass
- 460.6 g/mol
- Monoisotopic mass
- 460.24610348
Names & identifiers
- Preferred name
- 5,14-Dihydroxy-19-oxo-3-(propanoyloxy)card-20(22)-enolide
- IUPAC
- [(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
Names & synonyms
5,14-Dihydroxy-19-oxo-3-(propanoyloxy)card-20(22)-enolideDTXSID20959844(8xi,9xi)-5,14-Dihydroxy-19-oxo-3beta-(propanoyloxy)-5beta-card-20(22)-enolide
Database identifiers
- CAS
39006-75-2- PubChem CID
- 38202
- DTXSID
DTXSID20959844
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 897
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Related reactions
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Compound notes
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