| SpectraBase Compound ID | C2Qwc5zJs6L |
|---|---|
| InChI | InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,12,16-19,21-22,24-25,28-29H,7,9-11,13-15H2,1-5H3/b8-6+/t18-,19+,21-,22+,24-,25+,26-,27-/m1/s1 |
| InChIKey | BWCCVGZYFCAUTI-NPRGJANLSA-N |
| Mol Weight | 398.6 g/mol |
| Molecular Formula | C27H42O2 |
| Exact Mass | 398.318481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4IaS6mbjLdt |
|---|---|
| Name | (22E)-5.alpha.-Cholesta-7,9(11),22-triene-3.beta.,6.alpha.-diol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.318480590 u |
| Formula | C27H42O2 |
| InChI | InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,12,16-19,21-22,24-25,28-29H,7,9-11,13-15H2,1-5H3/b8-6+/t18-,19+,21-,22+,24-,25+,26-,27-/m1/s1 |
| InChIKey | BWCCVGZYFCAUTI-NPRGJANLSA-N |
| Molecular Weight | 398.631 g/mol |
| SMILES | [C@]1(CC[C@]2([C@](C1)([C@](C=C1[C@@]3(CC[C@]([C@@](\C=C\CC(C)C)(C)[H])([C@@]3(C)CC=C21)[H])[H])(O)[H])[H])C)(O)[H] |