1256-86-6 (胆甾醇硫酸盐,Cholesterol sulfate)

胆甾醇硫酸盐(1256-86-6)名称与标识符

名称

中文别名:
胆甾醇硫酸盐;硫酸胆固醇;硫酸胆固醇酯;
英文别名:
Cholesterol sulfate;(3beta)-Cholest-5-en-3-ol hydrogen sulfate;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;CHOLESTERYL SULFATE;Cholest-5-en-3beta-ol sulfate;CHOLEST-5-EN-3-YL HYDROGEN SULFATE;cholestenol;Cholesterol 3-sulfate;Cholesterol sulfic acid;cholesterol sulphate;Chol-sulf;CHOLESTEROL-SULFATE;CHEMBL1231592;Cholesterol, hydrogen sulfate (7CI,8CI);NSC628320;GTPL2738;Cholesterol hydrogen sulfate;5-Cholesten-3b-yl sulphate;5-Cholesten-3beta-ol sulfate sodium salt;SCHEMBL161397;CHOLESTEROL, HYDROGEN SULFATE;C18043;5-CHOLESTEN-3.BETA.-YL SULFATE;HMDB00653;CHOLEST-5-EN-3.BETA.-OL SULFATE;DTXSID401016822;Cholesteryl sodium sulfate;cholest-5-en-3beta-yl hydrogen sulfate;5-Cholesten-3b-yl sulfate;LMST05020016;Y5-Cholesten-3beta-yl sulfate;(3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate;Q27075985;CCRIS 7559;Cholest-5-en-3b-ol sulfate;Cholest-5-en-3b-ol sulphate;cholest-5-en-3-ol, hydrogen sulfate, (3beta)-;Cholest-5-en-3-ol (3.beta.)-, hydrogen sulfate;KU576NT9O9;Cholesterol 3-sulphate;CHEBI:41321;Cholesteryl sulfate sodium salt;UNII-KU576NT9O9;1256-86-6;Cholest-5-en-3-ol (3beta)-, hydrogen sulfate;Cholesterol hydrogen sulphate;bmse000961;NS00120400;[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;BHYOQNUELFTYRT-DPAQBDIFSA-N;DB01990;C3S;Cholest-5-en-3-ol (3beta)-, hydrogen sulfate (9CI);CMC_13400;cholesteryl sulphate;C9523_SIGMA;DTXCID001475012;cholesterol sulfuric acid;Cholest-5-en-3b-ol sulphuric acid;CHOLEST-5-en-3-yl hydrogen sulphate;Cholest-5-en-3I2-ol sulfuric acid;Cholest-5-en-3beta-ol sulfuric acid;Cholest-5-en-3beta-ol sulphuric acid;Cholest-5-en-3b-ol sulfuric acid;Cholest-5-en-3I2-ol sulfate;Cholest-5-en-3I2-ol sulphuric acid;CHOLEST-5-en-3-yl hydrogen sulphuric acid;5-CHOLESTEN-3BETA-YL SULFATE;Cholesteryl sulfuric acid;Cholesterol sulphuric acid;Cholesterol 3-sulfuric acid;Cholesterol hydrogen sulphuric acid;Cholesterol hydrogen sulfuric acid;cholesteryl 3-sulfate;Cholesteryl sulphuric acid;Cholest-5-en-3I2-ol sulphate;Cholest-5-en-3beta-ol sulphate;Cholesterol 3-sulphuric acid;CHOLEST-5-en-3-yl hydrogen sulfuric acid;HY-111355;NSC-834617;NSC834617;

标识符

InChIKey:
BHYOQNUELFTYRT-DPAQBDIFSA-N
Inchi:
1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES:
S(=O)(=O)(O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]21

胆甾醇硫酸盐(1256-86-6)物化性质

实验特性

  • LogP : 8.29660
  • PSA : 71.98000

计算特性

  • 精确分子量 : 466.31200
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 7
  • 同位素质量 : 466.31168112g/mol
  • 重原子数量 : 32
  • 复杂度 : 812
  • 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) : 8.2
  • 拓扑分子极性表面积 : 72Ų

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