| SpectraBase Compound ID | Eru6lnb6TaN |
|---|---|
| InChI | InChI=1S/C31H50O5/c1-19(2)9-8-10-20(3)24-11-12-25-29-26(13-15-31(24,25)7)30(6)16-14-28(36-22(5)33)34-18-23(30)17-27(29)35-21(4)32/h18-20,24-29H,8-17H2,1-7H3/t20-,24-,25+,26+,27-,28?,29+,30+,31-/m1/s1 |
| InChIKey | CTWUZRMJBKNQTK-JHXBGXQESA-N |
| Mol Weight | 502.7 g/mol |
| Molecular Formula | C31H50O5 |
| Exact Mass | 502.365825 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B2qlPEaoYSO |
|---|---|
| Name | 4-oxa-A-Homocholest-5-en-3.xi.,7.alpha.-diol diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 502.365824705 u |
| Formula | C31H50O5 |
| InChI | InChI=1S/C31H50O5/c1-19(2)9-8-10-20(3)24-11-12-25-29-26(13-15-31(24,25)7)30(6)16-14-28(36-22(5)33)34-18-23(30)17-27(29)35-21(4)32/h18-20,24-29H,8-17H2,1-7H3/t20-,24-,25+,26+,27-,28?,29+,30+,31-/m1/s1 |
| InChIKey | CTWUZRMJBKNQTK-JHXBGXQESA-N |
| Molecular Weight | 502.736 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](CC=4[C@@]([C@]3(CC2)[H])(CCC(OC(=O)C)OC4)C)(OC(=O)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.93044 |