3245-38-3 (脱氧胆酸甲酯,Methyl Desoxycholate)

脱氧胆酸甲酯(3245-38-3)名称与标识符

名称

中文别名:
脱氧胆酸甲酯;2-(甲基氨基)乙基氨基甲酸叔丁酯;去氧胆酸甲酯;脱氧胆酸杂质11;
英文别名:
Cholan-24-oic acid,3,12-dihydroxy-, methyl ester, (3a,5b,12a)-;Methyl Desoxycholate;3α,12α-Diol-5β-24-cholanoic acid methyl ester;Methyl 3,12-dihydroxycholan-24-oate;ST024724;AKOS024278937;Methyl 3,12-dihydroxycholan-24-oate, (3.alpha.,5.beta.,12.alpha.)-;Q63396505;3245-38-3;NSC-22957;F82321;Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3.alpha.,5.beta.,12.alpha.)-;Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3alpha,5beta,12alpha)-;Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3a,5b,12a)-;TimTec1_001899;Deoxycholic Acid Methyl Ester;H1C2TVP7AQ;J-018743;Methyl 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate;SCHEMBL60803;Methyl 7-desoxycholate;methyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetrac yclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate;Cholan-24-oic acid,12-dihydroxy-, methyl ester, (3.alpha.,5.beta.,12.alpha.)-;NSC22957;MLS002638913;HMS1539G07;NSC 22957;MFCD00046270;DTXSID70954203;CHEMBL1078051;Deoxycholic acid, methyl ester;Methyl deoxycholate;Methyl 7-Deoxycholate;Methyl 3.alpha.,12.alpha.-dihydroxy-5.beta.-cholanoate;CHEBI:183913;methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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;5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-, methyl ester;5beta-Cholanic acid-3alpha,12alpha-diol methyl ester;UNII-H1C2TVP7AQ;Methyl 3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oate;EINECS 221-819-1;5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, methyl ester;Methyl 3,12-dihydroxycholan-24-oate, (3alpha,5beta,12alpha)-;Methyl 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate;Methyl 3alpha,12alpha-dihydroxy-5beta-cholanoate;

标识符

MDL:
MFCD00046270
InChIKey:
ZHUOOEGSSFNTNP-JMKDMENQSA-N
Inchi:
1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1
SMILES:
O[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3CC[C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)OC)[C@]21C)O

脱氧胆酸甲酯(3245-38-3)物化性质

实验特性

  • LogP : 4.56630
  • PSA : 66.76000
  • 折射率 : 1.525
  • 沸点 : 507.6 °C at 760 mmHg
  • 闪点 : 162.1 °C
  • 颜色与性状 : 无臭 发白的固体
  • 密度 : 1.089

计算特性

  • 精确分子量 : 406.30800
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 5
  • 同位素质量 : 406.308
  • 重原子数量 : 29
  • 复杂度 : 620
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : 5.2
  • 拓扑分子极性表面积 : 66.8A^2