![3-.alpha.-Acetoxy-23-[5'(6')-methylbenzimidazol-2'-yl]nor-cholane](/api/spectrum/9OJkaPxhQFg/structure.png?h=300&w=458 "3-.alpha.-Acetoxy-23-[5'(6')-methylbenzimidazol-2'-yl]nor-cholane")
| SpectraBase Compound ID | 5GVmqH850np |
|---|---|
| InChI | InChI=1S/C33H48N2O2/c1-20-6-12-29-30(18-20)35-31(34-29)13-7-21(2)26-10-11-27-25-9-8-23-19-24(37-22(3)36)14-16-32(23,4)28(25)15-17-33(26,27)5/h6,12,18,21,23-28H,7-11,13-17,19H2,1-5H3,(H,34,35)/t21?,23?,24-,25?,26?,27?,28?,32?,33?/m1/s1 |
| InChIKey | JRIXXSPBRNQPKM-YHDJULHBSA-N |
| Mol Weight | 504.8 g/mol |
| Molecular Formula | C33H48N2O2 |
| Exact Mass | 504.371579 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9OJkaPxhQFg |
|---|---|
| Name | 3-.alpha.-Acetoxy-23-[5'(6')-methylbenzimidazol-2'-yl]nor-cholane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 504.371578792 u |
| Formula | C33H48N2O2 |
| InChI | InChI=1S/C33H48N2O2/c1-20-6-12-29-30(18-20)35-31(34-29)13-7-21(2)26-10-11-27-25-9-8-23-19-24(37-22(3)36)14-16-32(23,4)28(25)15-17-33(26,27)5/h6,12,18,21,23-28H,7-11,13-17,19H2,1-5H3,(H,34,35)/t21?,23?,24-,25?,26?,27?,28?,32?,33?/m1/s1 |
| InChIKey | JRIXXSPBRNQPKM-YHDJULHBSA-N |
| Molecular Weight | 504.759 g/mol |
| SMILES | C12(C(C3C(C4(C(C[C@](OC(=O)C)(CC4)[H])CC3)C)CC1)CCC2C(CCC1=NC=2C=C(C)C=CC2N1)C)C |