| SpectraBase Compound ID | x3lT78WQJn |
|---|---|
| InChI | InChI=1S/C23H35IO3/c1-14(25)19-6-7-21-18-5-4-16-12-17(27-15(2)26)8-10-22(16,3)20(18)9-11-23(19,21)13-24/h4,14,17-21,25H,5-13H2,1-3H3/t14-,17-,18+,19+,20-,21-,22-,23-/m0/s1 |
| InChIKey | SHRXHVQGOCEPEI-PQHDWWGMSA-N |
| Mol Weight | 486.4 g/mol |
| Molecular Formula | C23H35IO3 |
| Exact Mass | 486.16309 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IqiOJQcU1c |
|---|---|
| Name | Pregn-5-ene-3,20-diol, 18-iodo-, 3-acetate, (3.beta.,20S)- |
| CAS Registry Number | 91413-42-2 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C23H35IO3 |
| InChI | InChI=1S/C23H35IO3/c1-14(25)19-6-7-21-18-5-4-16-12-17(27-15(2)26)8-10-22(16,3)20(18)9-11-23(19,21)13-24/h4,14,17-21,25H,5-13H2,1-3H3/t14-,17-,18+,19+,20-,21-,22-,23-/m0/s1 |
| InChIKey | SHRXHVQGOCEPEI-PQHDWWGMSA-N |
| Molecular Weight | 486.434 g/mol |
| SMILES | O[C@]([C@@]1([C@@]2([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])(CC1)[H])CI)[H])(C)[H] |
| SPLASH | splash10-0002-0090000000-5b4a36f796820cdd6999 |
| Source of Spectrum | KC-1989-410-22 |
| Synonyms | (20S)-18-iodopregn-5-ene-3.beta.,20-diol 3-acetate (3beta,20S)-20-hydroxy-18-iodopregn-5-en-3-yl acetate Acetic acid[(3S,8R,9S,10R,13R,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-(iodomethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ester [(3S,8R,9S,10R,13R,14S,17S)-13-(iodanylmethyl)-10-methyl-17-[(1S)-1-oxidanylethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoate [(3S,8R,9S,10R,13R,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-(iodomethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate [(3S,8R,9S,10R,13R,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-(iodomethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [(3S,8R,9S,10R,13R,14S,17S)-13-(iodanylmethyl)-10-methyl-17-[(1S)-1-oxidanylethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate |
| Wiley ID | 1396403 |