Methyl 3,7-dihydroxycholanate
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,13R,14S,17R)-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]pentanoate
Also Known As: Methyl 3,7-dihydroxycholanate|Methyl 3-beta,7-beta-dihydroxy-5-alpha-cholanate|methyl 3|A,7|A-dihydroxy-5|A-cholanate|Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3beta,5alpha,7beta)-|3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester|cholan-24-oic acid, 3,7-dihydroxy-, methyl ester,(3|A,5|A,7|A)-|(R)-4-((3S,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester|methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,13R,14S,17R)-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]pentanoate
| Molecular Formula | C25H42O4 |
|---|---|
| Molecular Weight | 406.30832 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 406.30832 |
| Monoisotopic Mass | 406.30832 |
| Heavy Atoms | 29 |
| Complexity | 620.0 |
Chemical Identifiers
| CAS Number | 54596-70-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C |
| InChIKey | GRQROVWZGGDYSW-OYXAOJMWSA-N |
Product Overview
Methyl 3,7-dihydroxycholanate (CAS 54596-70-2), with molecular formula C25H42O4 and molecular weight 406.30832 g/mol. IUPAC: methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,13R,14S,17R)-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]pentanoate.