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奥贝胆酸杂质 | 865244-30-0

奥贝胆酸杂质结构式图片|865244-30-0结构式图片
奥贝胆酸杂质
Obeticholic Acid Impurity
865244-30-0
C26H44O4
420.625168800354
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:奥贝胆酸杂质结构式
名称和标识符
InChIKey ZXERDUOLZKYMJM-BQSOCLIVSA-N
Inchi 1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-,26-/m1/s1
SMILES C[C@]12CC[C@@H](O)C[C@H]1[C@@H](CC)[C@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@]3(CC[C@H]21)C
别名信息
- 中文别名 -
  • 奥贝胆酸杂质
  • 奥贝胆酸原研杂质1a
  • (4R)-4-[(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- 英文别名 -
  • (4R)-4-[(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • Obeticholic Acid Impurity 1
  • Obeticholic Acid Impurity G
  • SWZ19ET35C
  • Obeticholic acid K
  • (3
  • A,5
  • A,6
  • A,7
  • BDBM50065431
  • J3.563.259J
  • Unii-swz19ET35C
  • (3α,5β,6α,7β)-6-Ethyl-3,7-dihydroxycholan-24-oic acid (ACI)
  • 6α-Ethylursodeoxycholic acid
  • Obeticholic Acid Impurity A
物化性质
计算特性
精确分子量 420.32395988 g/mol
氢键供体数量 3
氢键受体数量 4
可旋转化学键数量 5
同位素质量 420.32395988 g/mol
重原子数量 30
复杂度 649
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) 5.7
拓扑分子极性表面积 77.8
分子量 420.6
合成路线

合成路线:2 步

反应条件:
参考文献:
Synthesis of obeticholic acid and its related substances
Qiu, Yueheng; et al, Zhongguo Yiyao Gongye Zazhi, 2016, 47(4), 376-379

合成路线:4 步

反应条件:
参考文献:
Synthesis of obeticholic acid and its related substances
Qiu, Yueheng; et al, Zhongguo Yiyao Gongye Zazhi, 2016, 47(4), 376-379

合成路线:1 步

反应条件:
参考文献:
Synthesis of obeticholic acid and its related substances
Qiu, Yueheng; et al, Zhongguo Yiyao Gongye Zazhi, 2016, 47(4), 376-379

合成路线:1 步

反应条件:
参考文献:
3beta-Isoobeticholic acid efficiently activates the farnesoid X receptor (FXR) due to its epimerization to 3a-epimer by hepatic metabolism
Stefela, Alzbeta; et al, Journal of Steroid Biochemistry and Molecular Biology, 2020, 202,

合成路线:2 步

反应条件:
参考文献:
3beta-Isoobeticholic acid efficiently activates the farnesoid X receptor (FXR) due to its epimerization to 3a-epimer by hepatic metabolism
Stefela, Alzbeta; et al, Journal of Steroid Biochemistry and Molecular Biology, 2020, 202,

合成路线:1 步

反应条件:
参考文献:
3beta-Isoobeticholic acid efficiently activates the farnesoid X receptor (FXR) due to its epimerization to 3a-epimer by hepatic metabolism
Stefela, Alzbeta; et al, Journal of Steroid Biochemistry and Molecular Biology, 2020, 202,

合成路线:1 步

反应条件:
参考文献:
Stereoselective synthesis, biological evaluation, and modeling of novel bile acid-derived G-protein coupled Bile acid receptor 1 (GP-BAR1, TGR5) agonists
Yu, Donna D.; et al, Bioorganic & Medicinal Chemistry, 2015, 23(7), 1613-1628

合成路线:2 步

反应条件:
参考文献:
Stereoselective synthesis, biological evaluation, and modeling of novel bile acid-derived G-protein coupled Bile acid receptor 1 (GP-BAR1, TGR5) agonists
Yu, Donna D.; et al, Bioorganic & Medicinal Chemistry, 2015, 23(7), 1613-1628

合成路线:3 步

反应条件:
参考文献:
3beta-Isoobeticholic acid efficiently activates the farnesoid X receptor (FXR) due to its epimerization to 3a-epimer by hepatic metabolism
Stefela, Alzbeta; et al, Journal of Steroid Biochemistry and Molecular Biology, 2020, 202,

合成路线:3 步

反应条件:
参考文献:
Synthesis of obeticholic acid and its related substances
Qiu, Yueheng; et al, Zhongguo Yiyao Gongye Zazhi, 2016, 47(4), 376-379
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