HCID277782

methyl 4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C25H42O5422.6 g/molCAS 1448-36-8

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IDENTITY

结构与身份

标准SMILES: COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIKey: DLYVTEULDNMQAR-UHFFFAOYSA-N
分子式: C25H42O5
平均分子量: 422.6 g/mol
单同位素质量: 422.30322444

COMPUTED

结构计算性质

已同步

XLogP: 3.9
极性表面积: 87 Å²
氢键供体: 3
氢键受体: 5
可旋转键: 5
重原子: 30
形式电荷: 0
复杂度: 651

ALIASES

名称与别名

共 17 条

methyl thiodeoxycholateOprea1_471199SCHEMBL1073655DLYVTEULDNMQAR-UHFFFAOYSA-NNSC126794NSC224329AKOS000621834AKOS026750613NSC-224329LS-15132methyl 4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateDB-042751NS000048575|A-Cholanic acid-3|A,7|A,12|A-triol methyl esterMethyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oateCHOLIC ACID METHYL ESTER; Methyl Cholate; Cholic acid methyl ester;Cholan-24-oic acid,7,12-trihydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-

REACTIONS