Cas no 16991-62-1 (Methyl-hyodesoxycholat)
Methyl-hyodesoxycholat structure
Product Name:Methyl-hyodesoxycholat
CAS No:16991-62-1
MF:C25H42O4
MW:406.598588466644
CID:2006212
PubChem ID:14135837
Update Time:2025-04-21
Methyl-hyodesoxycholat Chemical and Physical Properties
Names and Identifiers
-
- Methyl-hyodesoxycholat
- methyl 3a,6a-dihydroxy-5a-cholanoate
- DTXSID80863039
- Q63392207
- 16991-62-1
- Methyl (3alpha,5alpha,6alpha)3,6-dihydroxycholan-24-oate
- 3alpha,6alpha-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
-
- Inchi： 1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21-,22+,24-,25-/m1/s1
- InChI Key： BWDRDVHYVJQWBO-FUWIEVQRSA-N
- SMILES： O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]32)[C@@]2(C)CC[C@H](C[C@@H]21)O
Computed Properties
- Exact Mass: 406.30830982Da
- Monoisotopic Mass: 406.30830982Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 29
- Rotatable Bond Count: 5
- Complexity: 620
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.2
- Topological Polar Surface Area: 66.8?2
Methyl-hyodesoxycholat Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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