| SpectraBase Compound ID | 5cmHiWdPc6j |
|---|---|
| InChI | InChI=1S/C27H46O3/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/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 |
| InChIKey | FGKQZAUZOBFLBY-GGBHDQTRSA-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 | 4UNKUyfxu1D |
|---|---|
| Name | 5.alpha.-7,24-Dihydroxycholestane-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)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/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 |
| InChIKey | FGKQZAUZOBFLBY-GGBHDQTRSA-N |
| Molecular Weight | 418.662 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](C[C@@]4([C@@]([C@]3(CC2)[H])(CCC(C4)=O)C)[H])(O)[H])[H])(CC[C@@]1([C@@](CC[C@](C(C)C)(O)[H])(C)[H])[H])[H])C |