2,3,14-Trihydroxy-19-oxocard-20(22)-enolide

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Basic information

CAS: 24211-64-1
Standard SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)C1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: VRDLGTLMAZPOMK-ULYMASLISA-N
Molecular formula: C23H32O6
Average molar mass: 404.5 g/mol
Monoisotopic mass: 404.21988874

Names & identifiers

Preferred name: 2,3,14-Trihydroxy-19-oxocard-20(22)-enolide
IUPAC: (2R,3R,5S,8R,9S,10R,13R,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Names & synonyms

DTXSID009470272,3,14-Trihydroxy-19-oxocard-20(22)-enolideRefChem:1059158DTXCID701375295(2R,3R,5S,8R,9S,10R,13R,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehydeBRN 00577955-alpha-Card-20(22)-enolide, 2-alpha,3-beta,14-trihydroxy-19-oxo-4-18-00-03123 (Beilstein Handbook Reference)Card-20(22)-enolide, 2,3,14-trihydroxy-19-oxo-, (2-alpha,3-beta,5-alpha)-2alpha,3beta,14-Trihydroxy-19-oxo-5alpha,14xi-card-20(22)-enolide

Database identifiers

CAS: 24211-64-1
PubChem CID: 212348
DTXSID: DTXSID00947027

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 29
Formal charge: 0
Complexity: 762

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Compound notes

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