566-17-6 (异脱氧胆酸,Isodeoxycholic Acid)

异脱氧胆酸(566-17-6)名称与标识符

名称

英文别名:
Cholan-24-oic acid,7,12-dihydroxy-, (5b,7a,12a)-;5-BETA-CHOLANIC ACID-7-ALPHA, 12-ALPHA-DIOL;5-β-CHOLANIC ACID-7-α, 12-α-DIOL;3-deoxycholic acid;7ALPHA,12ALPHA-DIHYDROXY-5BETA-CHOLANIC ACID;ISODEOXYCHOLIC ACID;Isodesoxycholsaeure;PHOENO-DEOXYCHOLIC ACID;3TXX676B9T;7a,12a-Dihydroxycholanoate;7a,12a-Dihydroxy-5b-cholanic acid;7a,12a-Dihydroxycholanoic acid;7a,12a-Dihydroxy-5b-cholanoate;(R)-4-((5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;C17661;7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid;566-17-6;Cholan-24-oic acid, 7,12-dihydroxy-, (5beta,7alpha,12alpha)-;7a,12a-dihydroxy-5b-Cholan-24-oic acid;NS00127195;(5beta,7alpha,12alpha)-7,12-dihydroxycholan-24-oic acid;7a,12a-dihydroxy-5b-Cholan-24-oate;5beta-cholanic acid-7alpha,12alpha-diol;Q27155197;SCHEMBL1654634;7alpha,12alpha-Dihydroxycholanoic acid;7alpha,12alpha-Dihydroxy-5beta-cholan-24-oate;5beta-Cholan-24-oic acid, 7alpha,12alpha-dihydroxy-;HY-W399297;(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-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]pentanoic acid;AKOS040755350;CHEBI:81256;7a,12a-Dihydroxy-5b-cholanoic acid;LMST04010049;DTXSID701315756;CS-0510721;TS-08851;G76452;7alpha,12alpha-Dihydroxy-5beta-cholanic Acid ; (5beta,7alpha,12alpha)-7,12-Dihydroxycholan-24-oic Acid ; 3-Deoxycholic Acid ; 7alpha,12alpha-Dihydroxy-5beta-cholanoic Acid ; 7alpha,12alpha-Dihydroxycholanoic Acid ; (R)-4-((5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic Acid;

标识符

MDL:
MFCD00036859
InChIKey:
ZHCAAZIHTDCFJX-QLEQUTGBSA-N
Inchi:
1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES:
O[C@H]1C[C@@H]2[C@@]3(C)CCCC[C@H]3C[C@H]([C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@]21C)O

异脱氧胆酸(566-17-6)物化性质

实验特性

  • LogP : 4.47790
  • PSA : 77.76000

计算特性

  • 精确分子量 : 392.29300
  • 氢键供体数量 : 3
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 4
  • 同位素质量 : 392.29265975g/mol
  • 重原子数量 : 28
  • 复杂度 : 605
  • 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) : 5.3
  • 拓扑分子极性表面积 : 77.8Ų