(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

HCID 22346

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Basic information

CAS: 6014-43-3
Standard SMILES: C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: UWXGONCJXIMJRE-OXDHUBJPSA-N
Molecular formula: C29H42O11
Average molar mass: 566.6 g/mol
Monoisotopic mass: 566.27271215

Names & identifiers

Preferred name: (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
IUPAC: (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Names & synonyms

6014-43-3SCHEMBL31238030DTXSID40975566FG1632433-(Hexopyranosyloxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide(8xi,9xi)-3beta-[(beta-D-glycero-Hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide

Database identifiers

CAS: 6014-43-3
PubChem CID: 22346
DTXSID: DTXSID40975566

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 183 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 11
Rotatable bonds: 5
Heavy atoms: 40
Formal charge: 0
Complexity: 1,060

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