Compound 0449-0119
HIT211253991
sdf文件结构编辑类似物检索
HIT ID: HIT211253991
Cas No:
分子式: C31H42O12
分子量: 606.665
常用名: Compound 0449-0119
氢键受体数 (HBA): 17
氢键供体数 (HBD): 4
LogP: 0.3512
IUPAC: 4-{[(3bR,9bS)-9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-oxobutanoic acid
IUPAC: 4-{[(3bR,9bS)-9a-{[(3-carboxypropanoyl)oxy]methyl}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-oxobutanoic acid
SMILES: [H][C@@]12CCC3(O)CC(CCC3(COC(=O)CCC(O)=O)[C@@]1([H])CCC1(C)C(CCC21O)C1=CC(=O)OC1)OC(=O)CCC(O)=O |t:35|
SMILES: [H][C@@]12CCC3(O)CC(CCC3(COC(=O)CCC(O)=O)[C@@]1([H])CCC1(C)C(CCC21O)C1=CC(=O)OC1)OC(=O)CCC(O)=O |t:35|
InChI key: PORLQGCIBQPFNX-GIBQXGHVSA-N
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