| SpectraBase Spectrum ID |
CHcdvAPis9S |
| Name |
5-oxo-5,6-secocholest-3-en-6-oic acid |
| Alternate Name(s) |
{(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-5-[(1R)-1-methyl-2-oxo-3-cyclohexen-1-yl]octahydro-1H-inden-4-yl}acetic acid |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C27H44O3 |
| InChI |
InChI=1S/C27H44O3/c1-18(2)9-8-10-19(3)21-12-13-22-20(17-25(29)30)23(14-16-26(21,22)4)27(5)15-7-6-11-24(27)28/h6,11,18-23H,7-10,12-17H2,1-5H3,(H,29,30)/t19-,20?,21-,22+,23?,26-,27-/m1/s1 |
| InChIKey |
MVTQQYLVQMUYMS-CLRGQYQLSA-N |
| Molecular Weight |
416.646 g/mol |
| SMILES |
OC(CC1[C@]2([C@@]([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])(CCC1[C@@]1(C(C=CCC1)=O)C)C)[H])=O |
| SPLASH |
splash10-014i-0002900000-a8780fcec724e5d0d86a |
| Source of Spectrum |
KC-1992-1738-12 |
| Wiley ID |
776430 |
