![(3.beta.,17.beta.)-17-[3-(Phenylthio)-3-(trimethylsilyl)-2-propenyl]-3-[tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17-ol](/api/spectrum/4nhlgVqR3LB/structure.png?h=300&w=458 "(3.beta.,17.beta.)-17-[3-(Phenylthio)-3-(trimethylsilyl)-2-propenyl]-3-[tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17-ol")
| SpectraBase Compound ID | 1Etoe9UI12M |
|---|---|
| InChI | InChI=1S/C36H54O3SSi/c1-34-20-16-27(39-32-13-9-10-24-38-32)25-26(34)14-15-29-30(34)17-21-35(2)31(29)18-22-36(35,37)23-19-33(41(3,4)5)40-28-11-7-6-8-12-28/h6-8,11-12,14,19,27,29-32,37H,9-10,13,15-18,20-25H2,1-5H3/b33-19+/t27-,29+,30-,31-,32?,34-,35-,36+/m0/s1 |
| InChIKey | XQZIFKVPMILADQ-HSSBLJILSA-N |
| Mol Weight | 595.0 g/mol |
| Molecular Formula | C36H54O3SSi |
| Exact Mass | 594.356293 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4nhlgVqR3LB |
|---|---|
| Name | (3.beta.,17.beta.)-17-[3-(Phenylthio)-3-(trimethylsilyl)-2-propenyl]-3-[tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17-ol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 594.356293305 u |
| Formula | C36H54O3SSi |
| InChI | InChI=1S/C36H54O3SSi/c1-34-20-16-27(39-32-13-9-10-24-38-32)25-26(34)14-15-29-30(34)17-21-35(2)31(29)18-22-36(35,37)23-19-33(41(3,4)5)40-28-11-7-6-8-12-28/h6-8,11-12,14,19,27,29-32,37H,9-10,13,15-18,20-25H2,1-5H3/b33-19+/t27-,29+,30-,31-,32?,34-,35-,36+/m0/s1 |
| InChIKey | XQZIFKVPMILADQ-HSSBLJILSA-N |
| Molecular Weight | 594.970 g/mol |
| SMILES | [C@]12(C(=CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@]23[H])C)(C\C=C/(SC2=CC=CC=C2)[Si](C)(C)C)O)[H])[H])C[C@@](OC2OCCCC2)(CC1)[H])C |