| SpectraBase Compound ID | 7IRUlS2Z9FP |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h5,7-8,17-18,20-25,28-30H,6,9-16H2,1-4H3/b7-5+/t17-,18-,20+,21-,22+,23+,24+,25+,26+,27+/m1/s1 |
| InChIKey | POCSEOVAAXWBFO-MGTMAMMUSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fx1xHbmst7Z |
|---|---|
| Name | (22E,25R)-Cholesta-5,22-diene-3.beta.,16.beta.,26-triol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.329045274 u |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h5,7-8,17-18,20-25,28-30H,6,9-16H2,1-4H3/b7-5+/t17-,18-,20+,21-,22+,23+,24+,25+,26+,27+/m1/s1 |
| InChIKey | POCSEOVAAXWBFO-MGTMAMMUSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(C[C@@]([C@@]1([C@@](\C=C\C[C@](CO)(C)[H])(C)[H])[H])(O)[H])[H])C |