| SpectraBase Compound ID | 7WDnPDceq9i |
|---|---|
| InChI | InChI=1S/C29H42O5S/c1-18-5-8-22(9-6-18)35(32,33)34-17-19(2)24-11-12-25-23-10-7-20-15-21(30)16-27(31)29(20,4)26(23)13-14-28(24,25)3/h5-9,19,21,23-27,30-31H,10-17H2,1-4H3/t19-,21-,23+,24-,25+,26+,27+,28-,29+/m1/s1 |
| InChIKey | KBWDJYSPGBKVEF-YBJQSEGMSA-N |
| Mol Weight | 502.7 g/mol |
| Molecular Formula | C29H42O5S |
| Exact Mass | 502.275296 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FJ9xlwhUpk6 |
|---|---|
| Name | Pregn-5-ene-1,3,21-triol, 20-methyl-, 21-(4-methylbenzenesulfonate), (1.alpha.,3.beta.,20S)- |
| CAS Registry Number | 80164-09-6 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H42O5S |
| InChI | InChI=1S/C29H42O5S/c1-18-5-8-22(9-6-18)35(32,33)34-17-19(2)24-11-12-25-23-10-7-20-15-21(30)16-27(31)29(20,4)26(23)13-14-28(24,25)3/h5-9,19,21,23-27,30-31H,10-17H2,1-4H3/t19-,21-,23+,24-,25+,26+,27+,28-,29+/m1/s1 |
| InChIKey | KBWDJYSPGBKVEF-YBJQSEGMSA-N |
| Molecular Weight | 502.710 g/mol |
| SMILES | O[C@@]1(CC2=CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2([C@](C1)(O)[H])C)[H])C)([C@@](COS(c1ccc(cc1)C)(=O)=O)(C)[H])[H])[H])[H])[H] |
| SPLASH | splash10-0006-9552000000-a4440ec64e9ae8e215e9 |
| Source of Spectrum | H-65-1509-0 |
| Synonyms | (20S)-(20-methyl-5-pregnen-1.alpha.,3.beta.,21-triol)-21-p-toluolsulfonate (2S)-2-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0(2,7).0(11,15)]heptadec-7-en-14-yl]propyl 4-methylbenzene-1-sulfonate [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate |
| Wiley ID | 1399255 |