5beta-Cholan-24-oic acid, 7alpha,12alpha-dihydroxy-3-oxo-, methyl ester, diacetate (5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-甲氧基-5-氧代戊-2-基)-10,13-二甲基-3-氧代十六氢-1H-环戊[a]菲-7,12-二基二乙酸酯 (胆酸杂质 29)

CAS 4947-65-3 MFCD N/A

化学结构图

4947-65-3
SMILES: COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(=O)CCC4(C)C3CC(OC(C)=O)C12C

化学属性

Mol. FormulaC29H44O7
Mol. Weight504.66

别名和识别编码

Chemical Name5beta-Cholan-24-oic acid, 7alpha,12alpha-dihydroxy-3-oxo-, methyl ester, diacetate
Chemicalbook IDCB82228622
PubChem Substance ID11145577
InChIInChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(29(21,22)5)36-18(3)31)28(4)12-11-20(32)13-19(28)14-24(27)35-17(2)30/h16,19,21-25,27H,7-15H2,1-6H3/t16-,19+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
CAS Number4947-65-3
Synonym (5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthrene-7,12-diyl diacetate (Cholic acid Impurity 29) {LY} (5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthrene-7,12-diyl diacetate (Cholic acid Impurity 29)
Chemical Name Translation (5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-甲氧基-5-氧代戊-2-基)-10,13-二甲基-3-氧代十六氢-1H-环戊[a]菲-7,12-二基二乙酸酯 (胆酸杂质 29)
Canonical SMILESC[C@@]12[C@@](C[C@@H](OC(C)=O)[C@]3([H])[C@]2([H])C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@@H](CCC(OC)=O)C)([H])CC(CC1)=O
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