Basic information
- CAS
1256-58-2- Standard SMILES
C[C@]12CC[C@H](OC=O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O- InChIKey
AISBGAJDNGFBRL-KMESBTIVSA-N- Molecular formula
- C25H34O7
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.23045342
Names & identifiers
- Preferred name
- 3-Formylgitaloxigenin
- IUPAC
- [(3S,5R,10S,13R,14S,16S,17R)-16-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
3-Formylgitaloxigenin1256-58-2RefChem:10678493-Formyl-gitaloxigenin3-16-Formyl-gitoxigeninBRN 00623773-beta,14,16-beta-Trihydroxy-5-beta-card-20(22)-enolide 3,16-diformate5-beta-CARD-20(22)-ENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 3,16-DIFORMATECard-20(22)-enolide, 3,16-bis(formyloxy)-14-hydroxy-, (3-beta,5-beta,16-beta)-DTXSID009251833,16-Bis(formyloxy)-14-hydroxycard-20(22)-enolide(8xi,9xi)-3beta,16beta-Bis(formyloxy)-14-hydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
1256-58-2- PubChem CID
- 14747
- DTXSID
DTXSID00925183
Properties
Computed structural properties
- XLogP
- 2.5
- 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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