59132-31-9 ((3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐,(3a,5b,7a)-3-hydroxy-7-(sulfooxy)-cholan-24-oic acid)

CAS号:
59132-31-9
中文名称:
(3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐
英文名称:
(3a,5b,7a)-3-hydroxy-7-(sulfooxy)-cholan-24-oic acid
分子式:
C24H40O7S
分子量:
472.635207176209

(3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐(59132-31-9)名称与标识符

名称

中文别名:
(3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐;
英文别名:
(3a,5b,7a)-3-hydroxy-7-(sulfooxy)-cholan-24-oic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;LogP;P474ZWT7XW;(3alpha,5beta,7alpha)-3-Hydroxy-7-(sulfooxy)cholan-24-oic acid;SCHEMBL22717115;CHEBI:166727;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;Chenodeoxycholic acid 7-sulfate;LMST05020026;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid;Chenodeoxycholic acid sulfate;3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oic acid;DTXSID50610072;Cholan-24-oic acid, 3-hydroxy-7-(sulfooxy)-, (3alpha,5beta,7alpha)-;Chenodeoxycholate 7-monosulfate;59132-31-9;

标识符

InChIKey:
DPVCTIYTPXYDMQ-BSWAIDMHSA-N
Inchi:
1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
SMILES:
S(=O)(=O)(O)O[C@@H]1C[C@@H]2C[C@@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21)O

(3alpha,5beta,7alpha,8Xi)-3,24-二羟基-24-氧代胆烷-7-基硫酸盐(59132-31-9)物化性质

实验特性

  • PSA : 121.13

计算特性

  • 精确分子量 : 472.2496
  • 氢键供体数量 : 3
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 472.24947478g/mol
  • 重原子数量 : 32
  • 复杂度 : 823
  • 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) : 4.5
  • 拓扑分子极性表面积 : 130Ų