Basic information
- CAS
2842-86-6- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3CC(=O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@@H]2C1- InChIKey
SZLQWLYPPPPWKF-GEVRZZSESA-N- Molecular formula
- C25H34O6
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.2355388
Names & identifiers
- Preferred name
- 3-(Acetyloxy)-14-hydroxy-12-oxocard-20(22)-enolide
- IUPAC
- [(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
DTXSID009510832842-86-63-(Acetyloxy)-14-hydroxy-12-oxocard-20(22)-enolideRefChem:1066957DTXCID2013792163-Acetyl-12-dehydrodigoxigeninBRN 00637443-beta,14-Dihydroxy-12-oxo-5-beta-card-20(22)-enolide 3-acetate5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-12-OXO-, 3-ACETATE(8xi,9xi)-3beta-(Acetyloxy)-14-hydroxy-12-oxo-5beta-card-20(22)-enolide
Database identifiers
- CAS
2842-86-6- PubChem CID
- 17829
- DTXSID
DTXSID00951083
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 862
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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