5-beta-Card-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-beta-((phenylacetyl)oxy)-, (3beta,5-beta)-

HCID 45935

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Basic information

CAS: 63979-71-5
Standard SMILES: C[C@]12CCC3C(CC[C@]4(O)C[C@@H](OC(=O)Cc5ccccc5)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: BKVJSUAKPCZFQK-IXMWINEVSA-N
Molecular formula: C31H38O7
Average molar mass: 522.6 g/mol
Monoisotopic mass: 522.26175355

Names & identifiers

Preferred name: 5-beta-Card-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-beta-((phenylacetyl)oxy)-, (3beta,5-beta)-
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-phenylacetate
English name: 5,14-Dihydroxy-19-oxo-3β-[(phenylacetyl)oxy]-5β-card-20(22)-enolide
Molecular formula: C31H38O7
Molecular weight: 522.64

Names & synonyms

k-Strophanthidin, phenylacetyl-BRN 006960063979-71-54-18-00-03133 (Beilstein Handbook Reference)5-beta-Card-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-beta-((phenylacetyl)oxy)-, (3beta,5-beta)-RefChem:301360DTXSID509815575,14-Dihydroxy-19-oxo-3-[(phenylacetyl)oxy]card-20(22)-enolide(8xi,9xi)-5,14-Dihydroxy-19-oxo-3beta-[(phenylacetyl)oxy]-5beta-card-20(22)-enolide5,14-Dihydroxy-19-oxo-3β-[(phenylacetyl)oxy]-5β-card-20(22)-enolideCard-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-[(phenylacetyl)oxy]-, (3β,5β)- (9CI)

Database identifiers

CAS: 63979-71-5
PubChem CID: 45935
DTXSID: DTXSID50981557

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 38
Formal charge: 0
Complexity: 1,020

Physicochemical properties

Boiling point: 690.1 · 690.1±55.0 °C(Predicted)
Density: 1.31 · 1.31±0.1 g/cm3(Predicted)
pka: 13.6 · 13.60±0.70(Predicted)

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