![5-Cholesten-3,26-diol di[3,5-dinitrobenzoate]-](/api/spectrum/J06NBuL7YYD/structure.png?h=300&w=458 "5-Cholesten-3,26-diol di[3,5-dinitrobenzoate]-")
| SpectraBase Compound ID | 7yWRnv3pTZw |
|---|---|
| InChI | InChI=1S/C41H50N4O12/c1-24(23-56-38(46)26-16-29(42(48)49)21-30(17-26)43(50)51)6-5-7-25(2)35-10-11-36-34-9-8-28-20-33(12-14-40(28,3)37(34)13-15-41(35,36)4)57-39(47)27-18-31(44(52)53)22-32(19-27)45(54)55/h8,16-19,21-22,24-25,33-37H,5-7,9-15,20,23H2,1-4H3/t24?,25-,33?,34+,35-,36+,37+,40+,41-/m1/s1 |
| InChIKey | NYIKUHFYLOVPNT-NZIXWQATSA-N |
| Mol Weight | 790.9 g/mol |
| Molecular Formula | C41H50N4O12 |
| Exact Mass | 790.342523 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J06NBuL7YYD |
|---|---|
| Name | 5-Cholesten-3,26-diol di[3,5-dinitrobenzoate]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 790.342523054 u |
| Formula | C41H50N4O12 |
| InChI | InChI=1S/C41H50N4O12/c1-24(23-56-38(46)26-16-29(42(48)49)21-30(17-26)43(50)51)6-5-7-25(2)35-10-11-36-34-9-8-28-20-33(12-14-40(28,3)37(34)13-15-41(35,36)4)57-39(47)27-18-31(44(52)53)22-32(19-27)45(54)55/h8,16-19,21-22,24-25,33-37H,5-7,9-15,20,23H2,1-4H3/t24?,25-,33?,34+,35-,36+,37+,40+,41-/m1/s1 |
| InChIKey | NYIKUHFYLOVPNT-NZIXWQATSA-N |
| Molecular Weight | 790.867 g/mol |
| SMILES | C1C(CC=2[C@](C1)([C@]1(CC[C@]3([C@]([C@]1([H])CC2)(CC[C@@]3([C@](C)(CCCC(COC(C1=CC(=CC(=C1)N(=O)=O)N(=O)=O)=O)C)[H])[H])[H])C)[H])C)OC(C1=CC(=CC(=C1)N(=O)=O)N(=O)=O)=O |