5,14-Dihydroxy-3-[(2-methylpropanoyl)oxy]-19-oxocard-20(22)-enolide

HCID 45934

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Basic information

CAS: 63979-70-4
Standard SMILES: CC(C)C(=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: UBGSEHGYRYHFHA-RHEGXVRHSA-N
Molecular formula: C27H38O7
Average molar mass: 474.6 g/mol
Monoisotopic mass: 474.26175355

Names & identifiers

Preferred name: 5,14-Dihydroxy-3-[(2-methylpropanoyl)oxy]-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] 2-methylpropanoate

Names & synonyms

63979-70-45,14-Dihydroxy-3-[(2-methylpropanoyl)oxy]-19-oxocard-20(22)-enolideDTXSID90981556(8xi,9xi)-5,14-Dihydroxy-3beta-[(2-methylpropanoyl)oxy]-19-oxo-5beta-card-20(22)-enolide

Database identifiers

CAS: 63979-70-4
PubChem CID: 45934
DTXSID: DTXSID90981556

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 34
Formal charge: 0
Complexity: 926

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