![1H-Isoindole-1,3(2H)-dione, 2-[(3.beta.,25R)-3-hydroxycholest-5-en-26-yl]-](/api/spectrum/4KjKIJdlbOm/structure.png?h=300&w=458 "1H-Isoindole-1,3(2H)-dione, 2-[(3.beta.,25R)-3-hydroxycholest-5-en-26-yl]-")
| SpectraBase Compound ID | IrV8gUNYYaU |
|---|---|
| InChI | InChI=1S/C35H49NO3/c1-22(21-36-32(38)26-10-5-6-11-27(26)33(36)39)8-7-9-23(2)29-14-15-30-28-13-12-24-20-25(37)16-18-34(24,3)31(28)17-19-35(29,30)4/h5-6,10-12,22-23,25,28-31,37H,7-9,13-21H2,1-4H3/t22-,23-,25+,28+,29-,30+,31+,34+,35-/m1/s1 |
| InChIKey | OPPZOWOQYDNVIJ-JZGKWJGOSA-N |
| Mol Weight | 531.8 g/mol |
| Molecular Formula | C35H49NO3 |
| Exact Mass | 531.371244 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4KjKIJdlbOm |
|---|---|
| Name | 1H-Isoindole-1,3(2H)-dione, 2-[(3.beta.,25R)-3-hydroxycholest-5-en-26-yl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 531.371244439 u |
| Formula | C35H49NO3 |
| InChI | InChI=1S/C35H49NO3/c1-22(21-36-32(38)26-10-5-6-11-27(26)33(36)39)8-7-9-23(2)29-14-15-30-28-13-12-24-20-25(37)16-18-34(24,3)31(28)17-19-35(29,30)4/h5-6,10-12,22-23,25,28-31,37H,7-9,13-21H2,1-4H3/t22-,23-,25+,28+,29-,30+,31+,34+,35-/m1/s1 |
| InChIKey | OPPZOWOQYDNVIJ-JZGKWJGOSA-N |
| Molecular Weight | 531.781 g/mol |
| SMILES | C1(N(C(C2=CC=CC=C12)=O)C[C@@](CCC[C@]([C@@]1([C@@]2([C@@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])([H])CC1)C)[H])(C)[H])(C)[H])=O |