Basic information
- CAS
1250-96-0- Standard SMILES
C[C@]12CC[C@H](OC=O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
CYFZCSUWVQGZIF-ZXRSHIDQSA-N- Molecular formula
- C24H34O5
- Average molar mass
- 402.5 g/mol
- Monoisotopic mass
- 402.24062418
Names & identifiers
- Preferred name
- 3-(Formyloxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- [(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
Names & synonyms
1250-96-0DTXSID409249933-(Formyloxy)-14-hydroxycard-20(22)-enolideRefChem:1067145DTXCID401353824Digitoxigenin formate3-Formyl-digitoxigenin3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-formate5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-, 3-FORMATECard-20(22)-enolide, 3-(formyloxy)-14-hydroxy-, (3-beta,5-beta)-(8xi,9xi)-3beta-(Formyloxy)-14-hydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
1250-96-0- PubChem CID
- 14733
- DTXSID
DTXSID40924993
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 746
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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