| SpectraBase Compound ID | EnNr9jwBULV |
|---|---|
| InChI | InChI=1S/C34H50O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(20-25(33)21-30(31)35)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-31,35H,9-11,14-20H2,1-5H3/t23-,26+,27-,28+,29+,30+,31+,33+,34-/m1/s1 |
| InChIKey | YAQOZGBTTMUPRW-FOYOODKWSA-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 | GjCbR37QDO6 |
|---|---|
| Name | 5-Cholestene-3beta,7beta-diol 3-benzoate |
| 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)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(20-25(33)21-30(31)35)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-31,35H,9-11,14-20H2,1-5H3/t23-,26+,27-,28+,29+,30+,31+,33+,34-/m1/s1 |
| InChIKey | YAQOZGBTTMUPRW-FOYOODKWSA-N |
| Molecular Weight | 506.771 g/mol |
| SMILES | CC(C)CCC[C@@](C)([C@]1(CC[C@@]2([C@]1(C)CC[C@@]1([C@@]3(C)CC[C@](OC(C=4C=CC=CC4)=O)(CC3=C[C@](O)([C@@]21[H])[H])[H])[H])[H])[H])[H] |