| SpectraBase Compound ID | 9W9kk4XactQ |
|---|---|
| InChI | InChI=1S/C34H46O5S/c1-33-16-13-25(39-31-10-6-7-18-38-31)20-23(33)11-12-27-28(33)14-17-34(2)24(21-29(35)32(27)34)15-19-37-30(36)22-40-26-8-4-3-5-9-26/h3-5,8-9,15,19,21,23,25,27-29,31-32,35H,6-7,10-14,16-18,20,22H2,1-2H3/b19-15+/t23-,25+,27-,28+,29?,31?,32-,33+,34-/m1/s1 |
| InChIKey | AZZHMYYZWQHZPK-ASMVZPNPSA-N |
| Mol Weight | 566.8 g/mol |
| Molecular Formula | C34H46O5S |
| Exact Mass | 566.306596 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | E65zsFXCdon |
|---|---|
| Name | (E,Z)-3.beta.-(tetrahydropyran-2'-yloxy)-5.beta.-pregna-16,20-dienc-15.xi., 21-diol 21-(phenylthio)acetate |
| CAS Registry Number | 99631-28-4 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H46O5S |
| InChI | InChI=1S/C34H46O5S/c1-33-16-13-25(39-31-10-6-7-18-38-31)20-23(33)11-12-27-28(33)14-17-34(2)24(21-29(35)32(27)34)15-19-37-30(36)22-40-26-8-4-3-5-9-26/h3-5,8-9,15,19,21,23,25,27-29,31-32,35H,6-7,10-14,16-18,20,22H2,1-2H3/b19-15+/t23-,25+,27-,28+,29?,31?,32-,33+,34-/m1/s1 |
| InChIKey | AZZHMYYZWQHZPK-ASMVZPNPSA-N |
| Molecular Weight | 566.797 g/mol |
| SMILES | OC1[C@]2([C@@]3(CC[C@]4([C@@]([C@]3(CC[C@@]2(C(=C1)\C=C\OC(=O)CSc1ccccc1)C)[H])(CC[C@](OC1OCCCC1)(C4)[H])C)[H])[H])[H] |
| SPLASH | splash10-01b9-2902000000-e7160031bc8002a38c56 |
| Source of Spectrum | KC-1985-1604-21 |
| Synonyms | (3beta,5beta,20E)-15-hydroxy-3-(tetrahydro-2H-pyran-2-yloxy)pregna-16,20-dien-21-yl (phenylsulfanyl)acetate |
| Wiley ID | 1407368 |