![23-(Benzimidazol-2'-yl)-3.alpha.-[choloyl)oxy]norcholane-7.alpha.,12.alpha.-diol](/api/spectrum/LN8u47gPZur/structure.png?h=300&w=458 "23-(Benzimidazol-2'-yl)-3.alpha.-[choloyl)oxy]norcholane-7.alpha.,12.alpha.-diol")
| SpectraBase Compound ID | F7wvaC8GRkc |
|---|---|
| InChI | InChI=1S/C54H82N2O7/c1-29(11-17-47-55-41-9-7-8-10-42(41)56-47)35-13-15-38-50-40(28-46(61)53(35,38)5)52(4)22-20-34(24-32(52)26-44(50)59)63-48(62)18-12-30(2)36-14-16-37-49-39(27-45(60)54(36,37)6)51(3)21-19-33(57)23-31(51)25-43(49)58/h7-10,29-40,43-46,49-50,57-61H,11-28H2,1-6H3,(H,55,56)/t29?,30?,31?,32?,33-,34-,35?,36?,37?,38?,39?,40?,43-,44-,45+,46+,49?,50?,51?,52?,53?,54?/m1/s1 |
| InChIKey | TVSIWRGBVYPAAX-NVDFZNKPSA-N |
| Mol Weight | 871.3 g/mol |
| Molecular Formula | C54H82N2O7 |
| Exact Mass | 870.612203 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LN8u47gPZur |
|---|---|
| Name | 23-(Benzimidazol-2'-yl)-3.alpha.-[choloyl)oxy]norcholane-7.alpha.,12.alpha.-diol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 870.612202981 u |
| Formula | C54H82N2O7 |
| InChI | InChI=1S/C54H82N2O7/c1-29(11-17-47-55-41-9-7-8-10-42(41)56-47)35-13-15-38-50-40(28-46(61)53(35,38)5)52(4)22-20-34(24-32(52)26-44(50)59)63-48(62)18-12-30(2)36-14-16-37-49-39(27-45(60)54(36,37)6)51(3)21-19-33(57)23-31(51)25-43(49)58/h7-10,29-40,43-46,49-50,57-61H,11-28H2,1-6H3,(H,55,56)/t29?,30?,31?,32?,33-,34-,35?,36?,37?,38?,39?,40?,43-,44-,45+,46+,49?,50?,51?,52?,53?,54?/m1/s1 |
| InChIKey | TVSIWRGBVYPAAX-NVDFZNKPSA-N |
| Molecular Weight | 871.257 g/mol |
| SMILES | C12(C(C3[C@@](CC4C(C3C[C@@]2(O)[H])(CC[C@@](O)(C4)[H])C)(O)[H])CCC1C(CCC(O[C@]1(CC2C[C@@](O)(C3C4CCC(C4([C@](CC3C2(CC1)C)(O)[H])C)C(CCC1=NC=2C=CC=CC2N1)C)[H])[H])=O)C)C |