| SpectraBase Compound ID | JMgiRt44eJJ |
|---|---|
| InChI | InChI=1S/C27H42O5/c1-15(25(31)32)5-8-22(29)16(2)24-23(30)14-21-19-7-6-17-13-18(28)9-11-26(17,3)20(19)10-12-27(21,24)4/h15-21,24,28H,5-14H2,1-4H3,(H,31,32) |
| InChIKey | YTJNQAHVNWYWIX-UHFFFAOYSA-N |
| Mol Weight | 446.6 g/mol |
| Molecular Formula | C27H42O5 |
| Exact Mass | 446.303224 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4JWiXNH7CMw |
|---|---|
| Name | 3-Hydroxy-16,22-dioxocholestan-26-oic acid |
| CAS Registry Number | 469-00-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H42O5 |
| InChI | InChI=1S/C27H42O5/c1-15(25(31)32)5-8-22(29)16(2)24-23(30)14-21-19-7-6-17-13-18(28)9-11-26(17,3)20(19)10-12-27(21,24)4/h15-21,24,28H,5-14H2,1-4H3,(H,31,32) |
| InChIKey | YTJNQAHVNWYWIX-UHFFFAOYSA-N |
| Molecular Weight | 446.628 g/mol |
| SMILES | OC(C(CCC(C(C1C(CC2C1(CCC1C2CCC2C1(CCC(C2)O)C)C)=O)C)=O)C)=O |
| SPLASH | splash10-067l-9410000000-401e53568fb41de1b6ab |
| Source of Spectrum | NP-15-2526-0 |
| Synonyms | Pregnan-3-ol-16-one, 20-[4-carboxypentanoyl]- 6-(3-hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxoheptanoic acid 6-(3-hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxo-heptanoic acid 6-(10,13-dimethyl-3-oxidanyl-16-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxidanylidene-heptanoic acid |
| Wiley ID | 1112375 |