| SpectraBase Compound ID | KhTskYXdQIH |
|---|---|
| InChI | InChI=1S/C25H36O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-19,23H,5-13H2,1-4H3 |
| InChIKey | ZNRVRJLOYAQJBW-UHFFFAOYSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C25H36O5 |
| Exact Mass | 416.256274 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 | 3FVFMKMOAa |
|---|---|
| Name | Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester |
| CAS Registry Number | 55555-42-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H36O5 |
| InChI | InChI=1S/C25H36O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-19,23H,5-13H2,1-4H3 |
| InChIKey | ZNRVRJLOYAQJBW-UHFFFAOYSA-N |
| Molecular Weight | 416.558 g/mol |
| SMILES | CC12C(C3C(=O)CC4CC(CCC4(C)C3CC2=O)=O)CCC1C(CCC(OC)=O)C |
| SPLASH | splash10-0292-0098400000-7ae78b258ed10322ba9d |
| Source of Spectrum | T-68-5182-0 |
| Synonyms | Methyl 3,7,12-trioxocholan-24-oate 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester 4-(3,7,12-triketo-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)valeric acid methyl ester Methyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate Methyl 4-[10,13-dimethyl-3,7,12-tris(oxidanylidene)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate |
| Wiley ID | 1376484 |