| SpectraBase Compound ID | C8RmavXf5ih |
|---|---|
| InChI | InChI=1S/C29H49NO3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30-32)26-16-21(33-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-26,32H,7-17H2,1-6H3/b30-27+/t19-,21+,22+,23-,24+,25+,26-,28-,29-/m1/s1 |
| InChIKey | GAPBKSCADHNJHD-BQEQBQNHSA-N |
| Mol Weight | 459.7 g/mol |
| Molecular Formula | C29H49NO3 |
| Exact Mass | 459.371244 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4qbihLJUTuJ |
|---|---|
| Name | 5.alpha.-Cholestan-6-one, 3.beta.-hydroxy-, oxime, acetate (ester), (E)- |
| CAS Registry Number | 31239-42-6 |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H49NO3 |
| InChI | InChI=1S/C29H49NO3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30-32)26-16-21(33-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-26,32H,7-17H2,1-6H3/b30-27+/t19-,21+,22+,23-,24+,25+,26-,28-,29-/m1/s1 |
| InChIKey | GAPBKSCADHNJHD-BQEQBQNHSA-N |
| Molecular Weight | 459.715 g/mol |
| SMILES | O\N=C\1[C@@]2([C@@]([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])C1)[H])(CC[C@](OC(=O)C)(C2)[H])C)[H] |
| SPLASH | splash10-0006-9000100000-68d2dba3ca230fff9540 |
| Source of Spectrum | I-65-2215-55 |
| Synonyms | Cholestan-6-one, 3-(acetyloxy)-, 6-oxime, (3.beta.,5.alpha.,6E)- (3beta,5alpha)-6-(hydroxyimino)cholestan-3-yl acetate 3.beta.-acetoxy-5.alpha.-cholestan-6-one (E)-oxime acetic acid [(3S,5S,6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester [(3S,5S,6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,6E,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate [(3S,5S,6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate |
| Wiley ID | 1390286 |