Basic information
- CAS
514-21-6- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O- InChIKey
WPPUBSWJDJKYDK-DMQWCLGJSA-N- Molecular formula
- C24H34O6
- Average molar mass
- 418.5 g/mol
- Monoisotopic mass
- 418.2355388
Overview
See other relationships...
Names & identifiers
- Preferred name
- 3beta,14,16beta-Trihydroxy-5beta-card-20(22)-enolide 16-formate
- IUPAC
- [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-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-16-yl] formate
Names & synonyms
16-Formyl-gitoxigeninBRN 0057855EINECS 208-179-93-beta,14,16-beta-Trihydroxy-5-beta-card-20(22)-enolide 16-formate3beta,14,16beta-Trihydroxy-5beta-card-20(22)-enolide 16-formate5-beta-CARD-20(22)-ENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 16-FORMATECard-20(22)-enolide, 16-(formyloxy)-3,14-dihydroxy-, (3-beta,5-beta,16-beta)-4-18-00-02457 (Beilstein Handbook Reference)
Database identifiers
- CAS
514-21-6- PubChem CID
- 10571
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 778
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…