| SpectraBase Compound ID | F2Deql1PIx |
|---|---|
| InChI | InChI=1S/C36H50N2O5/c1-21(11-14-33-37-30-9-7-8-10-31(30)38(33)22(2)39)27-12-13-28-34-29(16-18-36(27,28)6)35(5)17-15-26(42-23(3)40)19-25(35)20-32(34)43-24(4)41/h7-10,21,25-29,32,34H,11-20H2,1-6H3/t21?,25?,26-,27?,28?,29?,32-,34?,35?,36?/m1/s1 |
| InChIKey | GLXKOQTYBPIQCI-YKOOWXFLSA-N |
| Mol Weight | 590.8 g/mol |
| Molecular Formula | C36H50N2O5 |
| Exact Mass | 590.371973 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1cHbY2nPsvG |
|---|---|
| Name | 3.alpha.,7.alpha.-Diacetoxy-23-(1'-acetylbenzimidazol-2'-yl)nor-cholane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 590.371972713 u |
| Formula | C36H50N2O5 |
| InChI | InChI=1S/C36H50N2O5/c1-21(11-14-33-37-30-9-7-8-10-31(30)38(33)22(2)39)27-12-13-28-34-29(16-18-36(27,28)6)35(5)17-15-26(42-23(3)40)19-25(35)20-32(34)43-24(4)41/h7-10,21,25-29,32,34H,11-20H2,1-6H3/t21?,25?,26-,27?,28?,29?,32-,34?,35?,36?/m1/s1 |
| InChIKey | GLXKOQTYBPIQCI-YKOOWXFLSA-N |
| Molecular Weight | 590.805 g/mol |
| SMILES | C=1(N(C2=C(N1)C=CC=C2)C(=O)C)CCC(C1C2(C(C3C(C4(C(C[C@](OC(=O)C)(CC4)[H])C[C@]3(OC(=O)C)[H])C)CC2)CC1)C)C |