| SpectraBase Compound ID | 2Byegtw5RCa |
|---|---|
| InChI | InChI=1S/C31H50O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h9,21,24-28H,1,10-19H2,2-8H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1 |
| InChIKey | FFMNPEKFRWWGFU-ANSWHRQLSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C31H50O2 |
| Exact Mass | 454.381081 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L17w7DrmB9V |
|---|---|
| Name | Ergosta-5,25-dien-3-ol, 24-methyl-, acetate, (3.beta.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.381080848 u |
| Formula | C31H50O2 |
| InChI | InChI=1S/C31H50O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h9,21,24-28H,1,10-19H2,2-8H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1 |
| InChIKey | FFMNPEKFRWWGFU-ANSWHRQLSA-N |
| Molecular Weight | 454.739 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])(CC[C@@]1([C@@](CCC(C(=C)C)(C)C)(C)[H])[H])[H])C |