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胆酸甲酯 | 1448-36-8

胆酸甲酯
Methyl cholate
1448-36-8
C25H42O5
422.5980
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:胆酸甲酯结构式
10960835
胆酸甲酯价格
简介
胆酸甲酯是化学物质,CSA号是1448-36-8。
名称和标识符
MDL MFCD00064934
InChIKey DLYVTEULDNMQAR-GONQGDTFSA-N
Inchi 1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15-,16?,17?,18-,19+,20?,21?,23-,24-,25+/m0/s1
SMILES O([H])C1([H])C([H])([H])[C@@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[C@@]3([H])C([H])([H])C([H])([C@@]2([H])[C@]2([H])C([H])([H])C([H])([H])C([H])(C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]21C([H])([H])[H])O[H])O[H]
BRN 2226989
别名信息
- 中文别名 -
  • 胆酸甲酯
  • Methyl Cholate 胆酸甲酯
  • 胆酸甲酯, 98+%
- 英文别名 -
  • methyl cholate
  • Cholic acid methyl ester
  • Methyl 4-(3,7,12-trihydroxy-10,13-dimethylperhydrocyclopenta[a]phenanthren-17-yl)pen
  • Cholic Acid Methyl Ester See M294475
  • CHOLIC ACID METHYL ESTER(P)
  • CHOLIC ACID METHYL ESTER(RG)
  • Cholic Acid Methyl EsterSee M294475
  • Methyl Cholate See
  • Methyl Cholate See C432610
  • NSC 126794
  • Cholic acid methyl
  • Cholic Αcid Μethyl Εster
  • Methyl Cholate See C432610
  • Methyl cholatesee
  • Methyl cholate, 98+%
  • Methyl 4-[(5S,8R,9R,10S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
  • Methyl cholate
  • BDBM50442869
  • CS-0030706
  • 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid Methyl ester
  • J-008013
  • Methyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanate
  • EINECS 215-903-7
  • MFCD00064934
  • 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol methyl ester
  • 1448-36-8
  • Cholic acid, methyl ester
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3alpha,5beta,7alpha,12alpha)-
  • AKOS016009904
  • (R)-methyl 4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
  • CHOLIC ACID METHYL ESTER
  • METHYL CHOLATE, (+)-
  • HY-107830
  • Q27276753
  • s3994
  • NSC-126794
  • AS-10489
  • UNII-E1P59HQX4Q
  • Methyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholan-24-oate
  • E1P59HQX4Q
  • Methyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanoate
  • methyl (4S)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17S)-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
  • EC 215-903-7
  • CHOLAN-24-OIC ACID, 3,7,12-TRIHYDROXY-, METHYL ESTER, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)
  • CHOLICACIDMETHYLESTER
  • V10232
  • CHEBI:177012
  • CCG-268916
  • methyl (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
  • Methyl 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-ate
  • Methyl 3,7,12-trihydroxycholan-24-oate #
  • CHEMBL1078052
  • SCHEMBL338241
  • Cholic Acid Methyl Ester
  • METHYL CHOLATE
  • NSC224329
  • AKOS000621834
  • NS00004857
  • LS-15132
  • methyl thiodeoxycholate
  • NSC126794
  • Cholan-24-oic acid,7,12-trihydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-
  • AKOS026750613
  • NSC-224329
  • FT-0623768
  • Oprea1_471199
  • DTXSID40932412
  • DLYVTEULDNMQAR-UHFFFAOYSA-N
  • Methyl-3beta,7beta,12beta-trihydroxy-5beta-cholan-24-oate
  • Methyl 3,7,12-trihydroxycholan-24-oate
  • SCHEMBL1073655
物化性质
实验特性
LogP 3.53710
PSA 86.99000
Merck 2203
折射率 1.539
水溶性 Insoluble in water. Soluble in medium polarity organic solvents.
沸点 541.6°Cat760mmHg
熔点 153.0 to 157.0 deg-C
闪点 174.9°C
颜色与性状 白色固体。
溶解性 不溶于水。
密度 1.1410
计算特性
精确分子量 422.30300
氢键供体数量 3
氢键受体数量 5
可旋转化学键数量 5
同位素质量 422.303
重原子数量 30
复杂度 652
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 11
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) 3.9
表面电荷 0
拓扑分子极性表面积 87
国际标准相关数据
EINECS 215-903-7
相关文献
专业数据库参考
PubChemId 10960835
参考资料
Reaxys RN 3223110
Beilstein MFCD00064934
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