| SpectraBase Compound ID | JdYEuIk2GZd |
|---|---|
| InChI | InChI=1S/C34H52O3/c1-22(2)10-9-11-23(3)31-30(35)21-29-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)16-18-33(25,4)28(27)17-19-34(29,31)5/h6-8,12-13,22-23,25-31,35H,9-11,14-21H2,1-5H3/t23-,25+,26+,27-,28+,29+,30+,31+,33+,34+/m1/s1 |
| InChIKey | UCXKAJOZLAAAHU-BCYIGDMRSA-N |
| Mol Weight | 508.8 g/mol |
| Molecular Formula | C34H52O3 |
| Exact Mass | 508.391646 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3Qp30VWx2vZ |
|---|---|
| Name | 5-.alpha.-Cholest-3.beta.,16.beta.-diol 3.beta.-benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 508.391645531 u |
| Formula | C34H52O3 |
| InChI | InChI=1S/C34H52O3/c1-22(2)10-9-11-23(3)31-30(35)21-29-27-15-14-25-20-26(37-32(36)24-12-7-6-8-13-24)16-18-33(25,4)28(27)17-19-34(29,31)5/h6-8,12-13,22-23,25-31,35H,9-11,14-21H2,1-5H3/t23-,25+,26+,27-,28+,29+,30+,31+,33+,34+/m1/s1 |
| InChIKey | UCXKAJOZLAAAHU-BCYIGDMRSA-N |
| Molecular Weight | 508.787 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C=2C=CC=CC2)(C4)[H])C)[H])[H])(C[C@@]([C@@]1([C@@](CCCC(C)C)(C)[H])[H])(O)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.817834 |