Cas no 28057-90-1 (Cholan-24-oic acid,3,12-dioxo-, methyl ester, (5b)-)
28057-90-1 structure
Product Name:Cholan-24-oic acid,3,12-dioxo-, methyl ester, (5b)-
CAS No:28057-90-1
MF:C25H38O4
MW:402.566828250885
CID:286134
PubChem ID:247016
Update Time:2025-04-19
Cholan-24-oic acid,3,12-dioxo-, methyl ester, (5b)- Chemical and Physical Properties
Names and Identifiers
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- Cholan-24-oic acid,3,12-dioxo-, methyl ester, (5b)-
- Methyl 3,12-diketo-5b-cholanoate
- Methyl 3,12-dioxo-5b-cholan-24-oate
- Methyl3,12-dioxo-5b-cholanate
- 28057-90-1
- SCHEMBL330090
- NSC60788
- NSC-60788
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- Inchi： 1S/C25H38O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-21H,5-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,24+,25-/m1/s1
- InChI Key： VCWDOHJFKGOMRJ-KTVNVDRLSA-N
- SMILES： O=C1C[C@@H]2[C@@]3(C)CCC(C[C@H]3CC[C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)OC)[C@]21C)=O
Computed Properties
- Exact Mass: 402.27700
- Monoisotopic Mass: 402.277
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 29
- Rotatable Bond Count: 5
- Complexity: 699
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.5
- Topological Polar Surface Area: 60.4?2
Experimental Properties
- Density: 1.081
- Boiling Point: 503.8°C at 760 mmHg
- Flash Point: 214.9°C
- Refractive Index: 1.511
- PSA: 60.44000
- LogP: 4.98270
Cholan-24-oic acid,3,12-dioxo-, methyl ester, (5b)- Related Literature
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Soumaya Khlifi,Gregory Mouille,Jonathan Farjon Anal. Methods, 2017,9, 2328-2333
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Masrudin Md Yusoff,Muggundha Raoov,Noorfatimah Yahaya,Noorashikin Md Salleh RSC Adv., 2017,7, 35832-35844
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Ke Chen,Shuai Liu,Liang Mei,Feng Jin,Bo Zhang,Fengxiang Ma,Yewei Chen,Hong Deng,Min Guo,Qingxu Yu Analyst, 2020,145, 1524-1530
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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