3-Monoacetylgitoxigenin

HCID 13993

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Basic information

CAS: 1059-21-8
Standard SMILES: CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]4(O)C3CC[C@@H]2C1
InChIKey: IBVUJOOHHPQIOV-KMESBTIVSA-N
Molecular formula: C25H36O6
Average molar mass: 432.5 g/mol
Monoisotopic mass: 432.25118886

Names & identifiers

Preferred name: 3-Monoacetylgitoxigenin
IUPAC: [(3S,5R,10S,13R,14S,16S,17R)-14,16-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-3-yl] acetate

Names & synonyms

3-MonoacetylgitoxigeninRefChem:1068335BRN 00610155-beta-CARD-20(22)-ENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 3-ACETATE[(3S,5R,10S,13R,14S,16S,17R)-14,16-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-3-yl] acetate

Database identifiers

CAS: 1059-21-8
PubChem CID: 13993

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 31
Formal charge: 0
Complexity: 821

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