![N-[(3.alpha.)-23-(1,3-Dimethyl-1,2,5,6-tetrahydropyridin-4-yl)-24-nor-5.alpha.,22E-chola-7,22-dien-3-yl]-N-methyl-2-nitrobenzenesulfonamide](/api/spectrum/D4d2eODOt7b/structure.png?h=300&w=458 "N-[(3.alpha.)-23-(1,3-Dimethyl-1,2,5,6-tetrahydropyridin-4-yl)-24-nor-5.alpha.,22E-chola-7,22-dien-3-yl]-N-methyl-2-nitrobenzenesulfonamide")
| SpectraBase Compound ID | AWvVvPeIr43 |
|---|---|
| InChI | InChI=1S/C37H53N3O4S/c1-25(11-12-27-19-22-38(5)24-26(27)2)31-15-16-32-30-14-13-28-23-29(17-20-36(28,3)33(30)18-21-37(31,32)4)39(6)45(43,44)35-10-8-7-9-34(35)40(41)42/h7-12,14,25,28-29,31-33H,13,15-24H2,1-6H3/b12-11+/t25-,28-,29-,31-,32+,33+,36+,37-/m1/s1 |
| InChIKey | KLMMCOINCHPIJZ-FKBKEXEQSA-N |
| Mol Weight | 635.9 g/mol |
| Molecular Formula | C37H53N3O4S |
| Exact Mass | 635.375678 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D4d2eODOt7b |
|---|---|
| Name | N-[(3.alpha.)-23-(1,3-Dimethyl-1,2,5,6-tetrahydropyridin-4-yl)-24-N o R -5 .alpha., 2 2 E -C H o L A -7, 2 2 -D I E N -3 -Y L] -N -m E T H Y L -2 -nitrobenzenesulfonamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 635.375678369 u |
| Formula | C37H53N3O4S |
| InChI | InChI=1S/C37H53N3O4S/c1-25(11-12-27-19-22-38(5)24-26(27)2)31-15-16-32-30-14-13-28-23-29(17-20-36(28,3)33(30)18-21-37(31,32)4)39(6)45(43,44)35-10-8-7-9-34(35)40(41)42/h7-12,14,25,28-29,31-33H,13,15-24H2,1-6H3/b12-11+/t25-,28-,29-,31-,32+,33+,36+,37-/m1/s1 |
| InChIKey | KLMMCOINCHPIJZ-FKBKEXEQSA-N |
| Molecular Weight | 635.908 g/mol |
| SMILES | C1(S(N([C@]2(C[C@@]3([C@]([C@]4(CC[C@]5([C@](C4=CC3)(CC[C@@]5([C@@](\C=C\C3=C(CN(C)CC3)C)(C)[H])[H])[H])C)[H])(C)CC2)[H])[H])C)(=O)=O)=C(N(=O)=O)C=CC=C1 |