| SpectraBase Compound ID | BOfJyX2X3Xj |
|---|---|
| InChI | InChI=1S/C35H47NO4/c1-23(2)24(3)9-10-26(5)32-19-20-33-27(8-7-21-35(32,33)6)12-13-29-22-31(18-11-25(29)4)40-34(37)28-14-16-30(17-15-28)36(38)39/h9-10,12-17,23-24,26,31-33H,4,7-8,11,18-22H2,1-3,5-6H3/b10-9+,27-12+,29-13-/t24-,26+,31-,32+,33-,35+/m0/s1 |
| InChIKey | HDJLCVFFYGOSJQ-LPURHEIGSA-N |
| Mol Weight | 545.8 g/mol |
| Molecular Formula | C35H47NO4 |
| Exact Mass | 545.350509 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D9a6KORmKFs |
|---|---|
| Name | Epivitamin D(2) p-nitrobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 545.350508993 u |
| Formula | C35H47NO4 |
| InChI | InChI=1S/C35H47NO4/c1-23(2)24(3)9-10-26(5)32-19-20-33-27(8-7-21-35(32,33)6)12-13-29-22-31(18-11-25(29)4)40-34(37)28-14-16-30(17-15-28)36(38)39/h9-10,12-17,23-24,26,31-33H,4,7-8,11,18-22H2,1-3,5-6H3/b10-9+,27-12+,29-13-/t24-,26+,31-,32+,33-,35+/m0/s1 |
| InChIKey | HDJLCVFFYGOSJQ-LPURHEIGSA-N |
| Molecular Weight | 545.764 g/mol |
| SMILES | [C@]12([C@](\C(=C\C=C/3C(CC[C@](OC(C=4C=CC(N(=O)=O)=CC4)=O)(C3)[H])=C)CCC1)(CC[C@@]2([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |