2958-05-6 ((3,12-Diketo-5b-cholanoic Acid)

CAS号:
2958-05-6
英文名称:
3,12-Diketo-5b-cholanoic Acid
分子式:
C24H36O4
分子量:
388.540247917175

3,12-Diketo-5b-cholanoic Acid(2958-05-6)名称与标识符

名称

英文别名:
Cholan-24-oic acid,3,12-dioxo-, (5b)-;Dehydrodeoxycholic acid; EINECS 220-982-6; 3,12-dioxocholanoic acid; Cholic acid, dehydrodeoxy-; 3,12-dioxo-cholanic acid; CCRIS 3991; BRN 3223360; 3,12-dioxo-7-deoxycholic acid; 3,12-Diketo-5beta-cholanic acid; 3,12-Dioxo-5beta-cholanoic acid;;3,12-Dioxo-5beta-cholanoic acid;3,12-Diketocholanic acid;3,12-Dioxo-5beta-cholan-24-oic Acid;(4R)-4-[(5R, 8R, 9S, 10S, 13R, 14S, 17R)-10, 13-dimethyl-3, 12-dioxo-2, 4, 5, 6, 7, 8, 9, 11, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;3,12-Diketo-5.beta.-cholanic acid;3,12-Diketo-5Beta-cholanoic Acid;4-10-00-03155 (Beilstein Handbook Reference);Cholan-24-oic acid,12-dioxo-, (5.beta.)-;CHEBI:166705;(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;LMST04010138;NSC60789;Cholan-24-oic acid, 3,12-dioxo-, (5beta)-;3,12-Di-keto-5beta-Cholan-24-oic acid;Dehydrodeoxycholic acid;45UU3FP8KW;EINECS 220-982-6;(5-beta)-3,12-Dioxocholan-24-oic acid;3,12-Dioxo-5b-cholan-24-oic acid;(5beta)-3,12-Dioxocholan-24-oic acid;Q63395899;Cholic acid, dehydrodeoxy-;Cholan-24-oic acid, 3,12-dioxo-, (5-beta)-;3,12-Dioxo-5beta-cholanic acid;DTXSID70183753;SCHEMBL11225358;5beta-Cholan-24-oic acid, 3,12-dioxo-;5-beta-Cholan-24-oic acid, 3,12-dioxo-;NSC-60789;5beta-Cholanic acid-3,12-dione;CHEMBL3391716;3,12-Dioxo-5-beta-cholan-24-oic acid;NSC 60789;3,12 Dioxocholanic acid;CCRIS 3991;2958-05-6;3,12-Diketo-5beta-cholanic acid;BRN 3223360;3,12-Diketo-CA;3,12-dioxo-5 beta-cholan-24-oic acid;(4R)-4-[(1R,3aS,3bR,5aR,9aS,9bS,11aR)-9a,11a-dimethyl-7,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid;5.beta.-Cholan-24-oic acid,12-dioxo-;3,12-Dioxocholan-24-oic acid, (5beta)-;3,12-Diketo-5b-cholanoic Acid;3,12-Dioxodeoxycholic Acid; Dehydrodeoxycholic Acid; (5beta)-3,12-Dioxocholan-24-oic Acid; 5b-CHOLANIC ACID-3,12-DIONE;

标识符

InChIKey:
XNTYYYINMGRBQW-ZEZONBOOSA-N
Inchi:
1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1
SMILES:
O=C1C[C@@H]2[C@@]3(C)CCC(C[C@H]3CC[C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@]21C)=O

3,12-Diketo-5b-cholanoic Acid(2958-05-6)物化性质

实验特性

  • LogP : 4.89430
  • PSA : 71.44

计算特性

  • 精确分子量 : 388.26148
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 4
  • 同位素质量 : 388.26135963g/mol
  • 重原子数量 : 28
  • 复杂度 : 684
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4.2
  • 拓扑分子极性表面积 : 71.4Ų

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