| SpectraBase Compound ID | BPtZQXfYspT |
|---|---|
| InChI | InChI=1S/C34H50O3/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(35)30(37-32(36)24-12-7-6-8-13-24)19-21-34(29,5)28(25)18-20-33(26,27)4/h6-8,12-13,15,22-23,25-28,30-31,35H,9-11,14,16-21H2,1-5H3/t23-,25?,26-,27?,28?,30+,31?,33-,34-/m1/s1 |
| InChIKey | RANWLJIWXWDDLN-IXXQJFMXSA-N |
| Mol Weight | 506.8 g/mol |
| Molecular Formula | C34H50O3 |
| Exact Mass | 506.375995 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LNTnSSFC3Ou |
|---|---|
| Name | 4-Hydroxycholesterylbenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 506.375995467 u |
| Formula | C34H50O3 |
| InChI | InChI=1S/C34H50O3/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(35)30(37-32(36)24-12-7-6-8-13-24)19-21-34(29,5)28(25)18-20-33(26,27)4/h6-8,12-13,15,22-23,25-28,30-31,35H,9-11,14,16-21H2,1-5H3/t23-,25?,26-,27?,28?,30+,31?,33-,34-/m1/s1 |
| InChIKey | RANWLJIWXWDDLN-IXXQJFMXSA-N |
| Molecular Weight | 506.771 g/mol |
| SMILES | [C@]12(C(=CCC3C4CC[C@@]([C@]4(CCC23)C)([C@@](CCCC(C)C)(C)[H])[H])C(O)[C@@](OC(=O)C=2C=CC=CC2)(CC1)[H])C |