| SpectraBase Compound ID | GosxcP1T1Wn |
|---|---|
| InChI | InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | HHVQPBXBALLUDF-QORHGLQKSA-N |
| Mol Weight | 418.7 g/mol |
| Molecular Formula | C27H46O3 |
| Exact Mass | 418.344695 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G2jMIq9nc4Q |
|---|---|
| Name | 7.alpha.,12.alpha.-Dihydroxy-5.beta.-cholestan-3-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.344695338 u |
| Formula | C27H46O3 |
| InChI | InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | HHVQPBXBALLUDF-QORHGLQKSA-N |
| Molecular Weight | 418.662 g/mol |
| SMILES | C1(CC[C@@]2(C)[C@@](C1)(C[C@]([C@]1([C@@]3(CC[C@@]([C@@]3(C)[C@](C[C@]21[H])(O)[H])([C@@](CCCC(C)C)(C)[H])[H])[H])[H])(O)[H])[H])=O |