516-90-5 (牛磺石胆酸-D4酸,Ethanesulfonic acid,2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-)

CAS号:
516-90-5
中文名称:
牛磺石胆酸-D4酸
英文名称:
Ethanesulfonic acid,2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-
分子式:
C26H45NO5S
分子量:
483.704207181931

牛磺石胆酸-D4酸(516-90-5)名称与标识符

名称

中文别名:
牛磺石胆酸-D4酸;
英文别名:
Ethanesulfonic acid,2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-;2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid;2-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic aci d;2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonic acid;2-{[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid;Ethanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl)amino)-;Lithocholic acid taurine conjugic acid;lithocholyltaurine;Taurolithocholic acid;516-90-5;N-(3a-hydroxy-5b-cholan-24-oyl)-Taurine;N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine;TLCA;Taurolithocholate;CHEBI:36259;Cholane ethanesulfonic acid deriv.;CHEMBL408701;NCI60_028902;3-Hydroxy-N-(2-sulfoethyl)cholan-24-imidic acid;LMST05040003;2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid;BDBM50375593;3a-Hydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide;2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonate;AKOS040754144;BIDD:PXR0162;QBYUNVOYXHFVKC-GBURMNQMSA-N;C02592;GTPL4548;DTXSID20965925;ST 24:1;O2;T;Q7688897;Taurolithocholsaure;taurolithocholic acid (TLCA);SCHEMBL364160;3a-Hydroxy-5b-cholanoyltaurine;2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid;taurolithocholic acid-3-sulphate;1ST157788;tauro-lithocholic acid;

标识符

MDL:
MFCD00200615
InChIKey:
QBYUNVOYXHFVKC-GBURMNQMSA-N
Inchi:
1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
SMILES:
S(CCNC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O)=O)(=O)(=O)O

牛磺石胆酸-D4酸(516-90-5)物化性质

实验特性

  • PSA : 103.7
  • 折射率 : 1.5650 (estimate)
  • 密度 : 1.0476 (rough estimate)

计算特性

  • 精确分子量 : 483.30205
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 7
  • 同位素质量 : 483.30184471g/mol
  • 重原子数量 : 33
  • 复杂度 : 825
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 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) : 4.9
  • 拓扑分子极性表面积 : 112Ų

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