| SpectraBase Compound ID | 8aOctbMrHeF |
|---|---|
| InChI | InChI=1S/C34H46N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9-10,17-18,20-22,27,29-31H,6-8,11-16,19H2,1-5H3/t22-,27+,29-,30+,31+,33+,34-/m1/s1 |
| InChIKey | MHKATTFAVWBPBV-KREYJLJZSA-N |
| Mol Weight | 578.8 g/mol |
| Molecular Formula | C34H46N2O6 |
| Exact Mass | 578.335587 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HZx3G7nuwNm |
|---|---|
| Name | Cholesta-5,7-dien-3.beta.-ol, 3,5-dinitrobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 578.335587203 u |
| Formula | C34H46N2O6 |
| InChI | InChI=1S/C34H46N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9-10,17-18,20-22,27,29-31H,6-8,11-16,19H2,1-5H3/t22-,27+,29-,30+,31+,33+,34-/m1/s1 |
| InChIKey | MHKATTFAVWBPBV-KREYJLJZSA-N |
| Molecular Weight | 578.750 g/mol |
| SMILES | C1[C@@](CC=2[C@](C1)([C@]1(CC[C@]3([C@](C1=CC2)(CC[C@@]3([C@](C)(CCCC(C)C)[H])[H])[H])C)[H])C)(OC(C1=CC(=CC(=C1)N(=O)=O)N(=O)=O)=O)[H] |