Gypensapogenin G

HCID 178961864

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Basic information

Standard SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H](C5=C[C@H](CC(C)(C)O)OC5=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZLAWDYMKBWCNPW-PDBGKUALSA-N
Molecular formula: C32H50O5
Average molar mass: 514.7 g/mol
Monoisotopic mass: 514.3658247

Names & identifiers

Preferred name: Gypensapogenin G
IUPAC: [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Names & synonyms

Gypensapogenin G((3S,5R,8R,9R,10R,13R,14R,17S)-17-((2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateRefChem:144918CHEMBL2313423SCHEMBL29766197BDBM50423992

Database identifiers

ChEMBL: CHEMBL2313423

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 37
Formal charge: 0
Complexity: 995

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