47676-48-2 (Cholan-24-oic acid,3,7,12-trihydroxy-, ethyl ester, (3伪,5尾,7伪,12伪)-,Ethyl cholate)

CAS号:
47676-48-2
中文名称:
Cholan-24-oic acid,3,7,12-trihydroxy-, ethyl ester, (3伪,5尾,7伪,12伪)-
英文名称:
Ethyl cholate
分子式:
C26H44O5
分子量:
436.624568939209

Cholan-24-oic acid,3,7,12-trihydroxy-, ethyl ester, (3伪,5尾,7伪,12伪)-(47676-48-2)名称与标识符

名称

中文别名:
Cholan-24-oic acid,3,7,12-trihydroxy-, ethyl ester, (3伪,5尾,7伪,12伪)-;
英文别名:
5B-CHOLANIC ACID-3A,7A,12A-TRIOL ETHYLESTER;5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER;AC1O54P1;cholic acid ethyl ester;EINECS 256-328-1;Ethyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate;ethyl cholate;ethyl iso-allocholate;ST024723;SureCN5428082;1AB03YEQ1S;Ethyl 3,7,12-trihydroxycholan-;Cholan-24-oic acid, 3,7,12-trihydroxy-, ethyl ester, (3?,5?,7?,12?)-; Cholic acid, ethyl ester (6CI); Ethyl cholate; Cholic Acid Ethyl Ester;5BETA-CHOLANICACID-3ALPHA,7ALPHA,12ALPHA-TRIOLETHYLESTER;AKOS024278936;DTXSID50963898;Ethyl 3,7,12-trihydroxycholan-24-oate #;5.BETA.-CHOLANIC ACID-3.ALPHA.,7.ALPHA.,12.ALPHA.-TRIOL ETHYL ESTER;Ethyl 3,7,12-trihydroxycholan-24-oate;FPDXMWHJGOCDQJ-HZAMXZRMSA-N;ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate;NS00058235;UNII-1AB03YEQ1S;47676-48-2;SCHEMBL5428082;Q27252154;ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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;

标识符

InChIKey:
FPDXMWHJGOCDQJ-HZAMXZRMSA-N
Inchi:
1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
SMILES:
O[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3C[C@H]([C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)OCC)[C@]21C)O)O

Cholan-24-oic acid,3,7,12-trihydroxy-, ethyl ester, (3伪,5尾,7伪,12伪)-(47676-48-2)物化性质

实验特性

  • LogP : 3.92720
  • PSA : 86.99000
  • 折射率 : 1.536
  • 沸点 : 552.5°Cat760mmHg
  • 闪点 : 176.6°C
  • 密度 : 1.129

计算特性

  • 精确分子量 : 436.318875
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 6
  • 同位素质量 : 436.318875
  • 重原子数量 : 31
  • 复杂度 : 666
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 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) : 4.3
  • 拓扑分子极性表面积 : 87

Cholan-24-oic acid,3,7,12-trihydroxy-, ethyl ester, (3伪,5尾,7伪,12伪)-(47676-48-2)国际标准相关数据

EINECS:
256-328-1

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