| SpectraBase Compound ID | BYBsv59EOqe |
|---|---|
| InChI | InChI=1S/C31H52O/c1-7-8-12-23-20-31(6)24(19-29(23)32)13-14-25-27-16-15-26(22(4)11-9-10-21(2)3)30(27,5)18-17-28(25)31/h7,21-28H,1,8-20H2,2-6H3/t22-,23?,24+,25+,26-,27+,28+,30-,31+/m1/s1 |
| InChIKey | LYMFDHWREGRKPP-SJNFSQHBSA-N |
| Mol Weight | 440.8 g/mol |
| Molecular Formula | C31H52O |
| Exact Mass | 440.401816 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KP1Ja68FYKC |
|---|---|
| Name | 2-but-3'-en-1'-yl-5.alpha.-Cholestane-3-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.401816293 u |
| Formula | C31H52O |
| InChI | InChI=1S/C31H52O/c1-7-8-12-23-20-31(6)24(19-29(23)32)13-14-25-27-16-15-26(22(4)11-9-10-21(2)3)30(27,5)18-17-28(25)31/h7,21-28H,1,8-20H2,2-6H3/t22-,23?,24+,25+,26-,27+,28+,30-,31+/m1/s1 |
| InChIKey | LYMFDHWREGRKPP-SJNFSQHBSA-N |
| Molecular Weight | 440.756 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC(=O)C(C1)CCC=C)[H])[H])C |