Cas no 102043-85-6 (Cholane-24-carboxylicacid, 3,7,12-trihydroxy-, (3a,5b,7b,12a)- (9CI))
102043-85-6 structure
Product Name:Cholane-24-carboxylicacid, 3,7,12-trihydroxy-, (3a,5b,7b,12a)- (9CI)
CAS No:102043-85-6
MF:C25H42O5
MW:422.597988605499
CID:191679
Update Time:2024-01-26
Cholane-24-carboxylicacid, 3,7,12-trihydroxy-, (3a,5b,7b,12a)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Cholane-24-carboxylicacid, 3,7,12-trihydroxy-, (3a,5b,7b,12a)- (9CI)
- Homoursocholicacid
- Cholane-24-carboxylic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12α)- (9CI)
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- Inchi： 1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(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,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1
- InChI Key： XOUBHVKCXRSUEN-GVFWELEYSA-N
- SMILES： [C@H]1(O)C[C@]2([H])[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@]([C@@H](O)C1)(C)[C@@H]([C@H](C)CCCC(O)=O)CC3)[C@@H](O)C2
Computed Properties
- Exact Mass: 272.08309
Experimental Properties
- Density: 1.169±0.06 g/cm3(Predicted)
- Boiling Point: 593.3±50.0 °C(Predicted)
- PSA: 97.99
- pka: 4.77±0.10(Predicted)
Cholane-24-carboxylicacid, 3,7,12-trihydroxy-, (3a,5b,7b,12a)- (9CI) Related Literature
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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