5,14-Dihydroxy-19-oxo-3-(pentanoyloxy)card-20(22)-enolide

HCID 45936

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Basic information

CAS: 63979-72-6
Standard SMILES: CCCCC(=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: XQSVLBBUYOVHDA-PNQBCYOKSA-N
Molecular formula: C28H40O7
Average molar mass: 488.6 g/mol
Monoisotopic mass: 488.27740361

Names & identifiers

Preferred name: 5,14-Dihydroxy-19-oxo-3-(pentanoyloxy)card-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] pentanoate

Names & synonyms

DTXSID1098155863979-72-65,14-Dihydroxy-19-oxo-3-(pentanoyloxy)card-20(22)-enolideRefChem:1072096DTXCID201408827n-Valeryl-k-strophanthidink-Strophanthidin, n-valeryl-BRN 00678655-beta-Card-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-beta-((1-oxopentyl)oxy)-, (3-beta,5-beta)-(8xi,9xi)-5,14-Dihydroxy-19-oxo-3beta-(pentanoyloxy)-5beta-card-20(22)-enolide

Database identifiers

CAS: 63979-72-6
PubChem CID: 45936
DTXSID: DTXSID10981558

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 35
Formal charge: 0
Complexity: 928

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