| SpectraBase Compound ID | 2PGIITYobzm |
|---|---|
| InChI | InChI=1S/C28H47N3O4/c1-25(2,3)35-24(32)16-28(33,17-30-31-29)23-10-9-21-20-8-7-18-15-19(34-6)11-13-26(18,4)22(20)12-14-27(21,23)5/h18-23,33H,7-17H2,1-6H3/t18-,19-,20-,21-,22-,23-,26-,27-,28-/m0/s1 |
| InChIKey | VNQWXMIJMAJWDI-KXANQJNESA-N |
| Mol Weight | 489.7 g/mol |
| Molecular Formula | C28H47N3O4 |
| Exact Mass | 489.356657 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KJlNGgAvn99 |
|---|---|
| Name | T-Butyl 3-.beta.-methoxy-21-.alpha.-hydroxy-21-azido-23-nor-5-.alpha.-cholanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 489.356657001 u |
| Formula | C28H47N3O4 |
| InChI | InChI=1S/C28H47N3O4/c1-25(2,3)35-24(32)16-28(33,17-30-31-29)23-10-9-21-20-8-7-18-15-19(34-6)11-13-26(18,4)22(20)12-14-27(21,23)5/h18-23,33H,7-17H2,1-6H3/t18-,19-,20-,21-,22-,23-,26-,27-,28-/m0/s1 |
| InChIKey | VNQWXMIJMAJWDI-KXANQJNESA-N |
| Molecular Weight | 489.701 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC)(C4)[H])C)[H])[H])(CC[C@@]1([C@](CC(OC(C)(C)C)=O)(CN=[N+]=[N-])O)[H])[H])C |