| SpectraBase Compound ID | 1pu3UpRC0F1 |
|---|---|
| InChI | InChI=1S/C31H54O3/c1-8-23(20(2)3)10-9-21(4)26-11-12-27-25-14-18-31(33)19-24(34-22(5)32)13-17-30(31,7)28(25)15-16-29(26,27)6/h20-21,23-28,33H,8-19H2,1-7H3/t21-,23-,24+,25+,26-,27+,28+,29-,30-,31-/m1/s1 |
| InChIKey | JSYUAPFQJGGKDI-GAISZKJUSA-N |
| Mol Weight | 474.8 g/mol |
| Molecular Formula | C31H54O3 |
| Exact Mass | 474.407296 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 535OknNzXjY |
|---|---|
| Name | Stigmastane-3,5-diol, 3-acetate, (3.beta.,5.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 474.407295596 u |
| Formula | C31H54O3 |
| InChI | InChI=1S/C31H54O3/c1-8-23(20(2)3)10-9-21(4)26-11-12-27-25-14-18-31(33)19-24(34-22(5)32)13-17-30(31,7)28(25)15-16-29(26,27)6/h20-21,23-28,33H,8-19H2,1-7H3/t21-,23-,24+,25+,26-,27+,28+,29-,30-,31-/m1/s1 |
| InChIKey | JSYUAPFQJGGKDI-GAISZKJUSA-N |
| Molecular Weight | 474.770 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)O)[H])(CC[C@@]1([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C |