4-{7-hydroxy-9a,11a-dimethyl-4,11-dioxo-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid, 7,12-Diketolithocholic Acid
HIT218769203
sdf文件结构编辑类似物检索
HIT ID: HIT218769203
Cas No:
分子式: C24H36O5
分子量: 404.547
常用名: 4-{7-hydroxy-9a,11a-dimethyl-4,11-dioxo-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid, 7,12-Diketolithocholic Acid
氢键受体数 (HBA): 5
氢键供体数 (HBD): 2
LogP: 2.98
IUPAC: 4-{7-hydroxy-9a,11a-dimethyl-4,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid
SMILES: CC(CCC(O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(O)CC1CC3=O
InChI key: MAFJMPFLJJCSTB-UHFFFAOYSA-N
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