| SpectraBase Compound ID | 5eaPQ22N1AB |
|---|---|
| InChI | InChI=1S/C27H40O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h6,9,15-17,19-22,25,28H,7-8,10-14H2,1-5H3/b9-6+/t17-,19+,20-,21+,22+,25+,26+,27-/m1/s1 |
| InChIKey | SSLWARVWYFRUNX-LJOQRMMCSA-N |
| Mol Weight | 412.6 g/mol |
| Molecular Formula | C27H40O3 |
| Exact Mass | 412.297745 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9d4UYC7TBtR |
|---|---|
| Name | 3.beta.-Hydroxycholesta-5,22-diene-7,24-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.297745145 u |
| Formula | C27H40O3 |
| InChI | InChI=1S/C27H40O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h6,9,15-17,19-22,25,28H,7-8,10-14H2,1-5H3/b9-6+/t17-,19+,20-,21+,22+,25+,26+,27-/m1/s1 |
| InChIKey | SSLWARVWYFRUNX-LJOQRMMCSA-N |
| Molecular Weight | 412.614 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC([C@]1([C@@]3(CC[C@]([C@@](\C=C\C(C(C)C)=O)(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])=O)C)(O)[H] |