| SpectraBase Compound ID | A8aA5T13mkJ |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h10,12,18,20,22,24-26,28-29H,3,6-9,11,13-17H2,1-2,4-5H3/b21-10-,23-12-/t20-,22+,24-,25?,26?,27-/m1/s1 |
| InChIKey | JEGAVWSSLLSTNZ-SCSYGSSDSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3flY3nVaeaM |
|---|---|
| Name | (9E)-9-Hydroxyvitamin D3 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.334130655 u |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h10,12,18,20,22,24-26,28-29H,3,6-9,11,13-17H2,1-2,4-5H3/b21-10-,23-12-/t20-,22+,24-,25?,26?,27-/m1/s1 |
| InChIKey | JEGAVWSSLLSTNZ-SCSYGSSDSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | [C@]12(C(\C(=C\C=C/3C(CC[C@@](C3)(O)[H])=C)C(CC1)O)CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])C |