Basic information
- CAS
1256-24-2- Standard SMILES
C[C@@]12[C@@H](C3=CC(=O)OC3)CC[C@]1(O)C1CC[C@@H]3C[C@@H](OC=O)CC[C@]3(C)C1C[C@H]2OC=O- InChIKey
UCVINUPNPDPTFO-KDLVOSJUSA-N- Molecular formula
- C25H34O7
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.23045342
Names & identifiers
- Preferred name
- 3,12-Bis(formyloxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- [(3S,5R,10S,12R,13S,14S,17R)-12-formyloxy-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
DTXSID409251821256-24-23,12-Bis(formyloxy)-14-hydroxycard-20(22)-enolideRefChem:1065487DTXCID8013540123-12-Formyl-digoxigenin3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diformate5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-, 3,12-DIFORMATECard-20(22)-enolide, 3,12-bis(formyloxy)-14-hydroxy-, (3-beta,5-beta,12-beta)-(8xi,9xi)-3beta,12beta-Bis(formyloxy)-14-hydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
1256-24-2- PubChem CID
- 14746
- DTXSID
DTXSID40925182
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 838
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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