| SpectraBase Compound ID | 1dbaTswVxv4 |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | VJABJEQGFJMMDO-SVXMJBLUSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GeJFigv5uR3 |
|---|---|
| Name | (25 S)-3-Keto-5.alpha.-cholestan-26-oic Acid |
| Alternate Name(s) | (25 s)-Dafachronic acid (2S,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (2S,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid (2S,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | VJABJEQGFJMMDO-SVXMJBLUSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | OC([C@](CCC[C@]([C@@]1([C@@]2([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])[H])(CC1)[H])C)[H])(C)[H])(C)[H])=O |
| SPLASH | splash10-00lr-0091200000-ac9dfed52d499f46fd59 |
| Source of Spectrum | U1-2009-3712-3 |
| Wiley ID | 1696995 |