| SpectraBase Compound ID | CpUSQgMHlXG |
|---|---|
| InChI | InChI=1S/C29H41NO/c1-19(5-6-21-13-16-30-18-20(21)2)25-9-10-26-24-8-7-22-17-23(31)11-14-28(22,3)27(24)12-15-29(25,26)4/h5-6,8,13,16,18-19,22-23,25-27,31H,7,9-12,14-15,17H2,1-4H3/b6-5+/t19-,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | UXFCIRQBRFVBNU-JSBBQXDRSA-N |
| Mol Weight | 419.7 g/mol |
| Molecular Formula | C29H41NO |
| Exact Mass | 419.318815 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | wMYoom06T4 |
|---|---|
| Name | (3.beta.)-Hydroxy-23-(3-methylpyridin-4-yl)-24-nor-5.alpha.,22E-chola-7,22-diene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 419.318814943 u |
| Formula | C29H41NO |
| InChI | InChI=1S/C29H41NO/c1-19(5-6-21-13-16-30-18-20(21)2)25-9-10-26-24-8-7-22-17-23(31)11-14-28(22,3)27(24)12-15-29(25,26)4/h5-6,8,13,16,18-19,22-23,25-27,31H,7,9-12,14-15,17H2,1-4H3/b6-5+/t19-,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | UXFCIRQBRFVBNU-JSBBQXDRSA-N |
| Molecular Weight | 419.653 g/mol |
| SMILES | C1=2[C@]3([C@@]([C@@]([C@@](\C=C\C4=C(C=NC=C4)C)(C)[H])(CC3)[H])(CC[C@@]1([C@@]1([C@@](C[C@@](O)(CC1)[H])([H])CC2)C)[H])C)[H] |