2458-08-4 ((Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-)

CAS号:
2458-08-4
英文名称:
Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-
分子式:
C24H38O5
分子量:
406.55552816391

Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-(2458-08-4)名称与标识符

名称

英文别名:
Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-;3,7-Dihydroxy-12-oxocholanoic acid; 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholan-24-oic acid; Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3 alpha,5 beta,7 alpha)-; (3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-KETOCHOLANIC ACID;12-Oxochenodeoxycholate;3a,7a-Dihydroxy-12-oxo-5b-cholanoate;EC 219-542-6;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXOCHOLIC ACID;Q27101844;3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid;12-Keto-CDCA;12-Oxochenodeoxycholic acid;3,7-Dihydroxy-12-oxocholanoate;3a,7a-Dihydroxy-12-ketocholanate;3a,7a-Dihydroxy-12-ketocholate;3a,7a-Dihydroxy-12-oxo-5b-cholanate;O0267;Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3 alpha,5 beta,7 alpha)-;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;DTXSID601334921;3a,7a-Dihydroxy-12-ketocholanic acid;12-Ketochenodeoxycholic acid;12-keto-Chenodeoxycholic acid;12-Keto-3a,7a-dihydroxy-5b-cholanic acid;3a,7a-Dihydroxy-12-oxo-5b-cholanic acid;3a,7a-Dihydroxy-12-oxo-5b-cholanoic acid;12-Oxocholic acid;(3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oate;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-KETO-5.BETA.-CHOLANIC ACID;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLAN-24-OIC ACID;(4R)-4-[(3R, 5S, 7R, 8R, 9S, 10S, 13R, 14S, 17R)-3, 7-dihydroxy-10, 13-dimethyl-12-oxo-1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 14, 15, 16, 17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oic acid;12-Oxo-3a,7a-dihydroxy-5b-cholan-24-oic acid;3a,7a-Dihydroxy-12-ketocholic acid;3MKE33N44O;5.BETA.-CHOLANIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-;3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholan-24-oic acid;(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid;3a,7a-Dihydroxy-12-oxo-5b-cholan-24-oic acid;5.BETA.-CHOLANIC ACID-3.ALPHA.,7.ALPHA.-DIOL-12-ONE;2458-08-4;5beta-Cholanic acid-3alpha,7alpha-diol-12-one;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLANIC ACID;5b-Cholanic acid-3a,7a-diol-12-one;12-keto-Chenodeoxycholate;12-Ketochenodeoxycholate;3a,7a-Dihydroxy-12-oxocholic acid;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLANOIC ACID;12-OXO-3.ALPHA.,7.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OIC ACID;12-Ketocholic acid;3a,7a-Dihydroxy-12-keto-5b-cholanic acid;CHEBI:16312;LMST04010176;EINECS 219-542-6;UNII-3MKE33N44O;AKOS024436507;3,7-Dihydroxy-12-oxocholanoic acid;12-Keto-3a,7a-dihydroxy-5b-cholanate;12-Oxo-3a,7a-dihydroxy-5b-cholan-24-oate;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-KETOCHOLIC ACID;5.BETA.-CHOLAN-24-OIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-;3a,7a-Dihydroxy-12-oxocholate;12-Keto-3.alpha.,7.alpha.-dihydroxy-5.beta.-cholanic acid;SCHEMBL1071844;3a,7a-Dihydroxy-12-keto-5b-cholanate;NS00004095;3a,7a-Dihydroxy-12-oxo-5b-cholan-24-oate;Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3.alpha.,5.beta.,7.alpha.)-;(4R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)pentanoic acid;sodium monoketocholate;5BETA-CHOLANIC ACID, 3ALPHA,7ALPHA-DIHYDROXY-12-OXO-;MIHNUBCEFJLAGN-DMMBONCOSA-N;12-oxo-3,7-Dihydroxycholanoic acid;(3a,5b,7a)-3,7-Dihydroxy-12-oxocholan-24-Oate;3 alpha,7 alpha-Dihydroxy-12-keto-5 beta-cholanoic acid;(3alpha,5beta,7alpha)-3,7-Dihydroxy-12-oxocholan-24-Oate;3ALPHA,7ALPHA-DIHYDROXY-12-OXOCHOLIC ACID;12-Monoketocholic acid;3alpha,7alpha-dihydroxy-12-ketocholanic acid;(3a,5b,7a)-3,7-Dihydroxy-12-oxocholan-24-Oic acid;3 alpha, 7 alpha-Dihydroxy-12-one-5 beta-cholanoic acid;5BETA-CHOLAN-24-OIC ACID, 3ALPHA,7ALPHA-DIHYDROXY-12-OXO-;3alpha,7alpha-Dihydroxy-12-keto-5beta-cholanoic acid;HY-W403933;CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-12-OXO-, (3ALPHA,5BETA,7ALPHA)-;3ALPHA,7ALPHA-DIHYDROXY-12-KETO-5BETA-CHOLANIC ACID;12-Monoketocholate;CS-0516700;3ALPHA,7ALPHA-DIHYDROXY-12-KETOCHOLIC ACID;3ALPHA,7ALPHA-DIHYDROXY-12-OXO-5BETA-CHOLANOIC ACID;12-OXO-3ALPHA,7ALPHA-DIHYDROXY-5BETA-CHOLAN-24-OIC ACID;12-KETO-3ALPHA,7ALPHA-DIHYDROXY-5BETA-CHOLANIC ACID;

标识符

MDL:
MFCD00134876
InChIKey:
MIHNUBCEFJLAGN-DMMBONCOSA-N
Inchi:
1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
SMILES:
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)O

Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-(2458-08-4)物化性质

实验特性

  • 折射率 : 1.55
  • 沸点 : 583°Cat760mmHg
  • 闪点 : 320.4°C
  • 密度 : 1.18

计算特性

  • 精确分子量 : 406.271924
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 4
  • 同位素质量 : 406.271924
  • 重原子数量 : 29
  • 复杂度 : 676
  • 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) : 3.3
  • 拓扑分子极性表面积 : 94.8

Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-(2458-08-4)推荐厂家 更多厂家(12)

Cholan-24-oic acid,3,7-dihydroxy-12-oxo-, (3a,5b,7a)-(2458-08-4)相关文献