| SpectraBase Compound ID | CxxV6xiuD9c |
|---|---|
| InChI | InChI=1S/C25H42O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1 |
| InChIKey | XPMSMFOWYBQWHS-UGBWVQFXSA-N |
| Mol Weight | 406.6 g/mol |
| Molecular Formula | C25H42O4 |
| Exact Mass | 406.30831 g/mol |
Mass Spectrum (GC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | BaX6sJcP5FM |
|---|---|
| Name | Cholan-24-oic acid, 7,12-dihydroxy-, methyl ester, (5.beta.,7.beta.,12.alpha.)- |
| CAS Registry Number | 84895-26-1 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H42O4 |
| InChI | InChI=1S/C25H42O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1 |
| InChIKey | XPMSMFOWYBQWHS-UGBWVQFXSA-N |
| Molecular Weight | 406.607 g/mol |
| SMILES | O[C@@]1([C@]2([C@]([C@@]3([C@](C[C@]4([C@@]([C@]3(C1)[H])(CCCC4)C)[H])(O)[H])[H])(CC[C@@]2([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H] |
| SPLASH | splash10-0a4i-0093000000-51240eecd3fc0c1c23f8 |
| Source of Spectrum | KO-9-474-2 |
| Synonyms | (4R)-4-[(5S,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-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]pentanoic acid methyl ester (4R)-4-[(5S,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-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]valeric acid methyl ester Methyl 7.alpha.,12.alpha.-dihydroxy-5.beta.-cholanate Methyl 7.beta.,12.alpha.-dihydroxy-5.beta.-cholanate Methyl (4R)-4-[(5S,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-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 Methyl (4R)-4-[(5S,7S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Wiley ID | 1372362 |