3-(Butanoyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide

HCID 45932

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Basic information

CAS: 63979-65-7
Standard SMILES: CCCC(=O)O[C@H]1CC[C@]2(C=O)C3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1
InChIKey: HZBREJKEAKBQLC-RHEGXVRHSA-N
Molecular formula: C27H38O7
Average molar mass: 474.6 g/mol
Monoisotopic mass: 474.26175355

Names & identifiers

Preferred name: 3-(Butanoyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide
IUPAC: [(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate

Names & synonyms

DTXSID9098155163979-65-73-(Butanoyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolideRefChem:1067017DTXCID301408820n-Butyl-k-strophanthidink-Strophanthidin, n-butyl-Strophanthidin-3-n-butyrateBRN 0066761(3-beta,5-beta)-5,14-Dihydroxy-19-oxo-3-(1-oxobutoxy)card-20(22)-enolide5-beta-Card-20(22)-enolide, 19-oxo-3-beta,5,14-trihydroxy-, 3-butyrate5-beta-CARD-20(22)-ENOLIDE, 5,14-DIHYDROXY-19-OXO-3-beta-(1-OXOBUTOXY)-

Show more names

Card-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-(1-oxobutoxy)-, (3-beta,5-beta)-(8xi,9xi)-3beta-(Butanoyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide

Database identifiers

CAS: 63979-65-7
PubChem CID: 45932
DTXSID: DTXSID90981551

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 34
Formal charge: 0
Complexity: 913

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