| SpectraBase Compound ID | HOhQ4D8X16S |
|---|---|
| InChI | InChI=1S/C27H45IO2/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-16-27(28)24-29-23(30-24)13-15-26(27,5)22(19)12-14-25(20,21)4/h17-24H,6-16H2,1-5H3/t18-,19+,20-,21?,22?,23-,24?,25-,26-,27-/m1/s1 |
| InChIKey | BVGYSMIBOFILDR-PWNNJZATSA-N |
| Mol Weight | 528.6 g/mol |
| Molecular Formula | C27H45IO2 |
| Exact Mass | 528.246426 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | EeUu6cvkKsL |
|---|---|
| Name | 3.alpha.,5-Epoxy-6.alpha.-iodo-A-homo-4-oxa-5.alpha.-cholestane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 528.246425687 u |
| Formula | C27H45IO2 |
| InChI | InChI=1S/C27H45IO2/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-16-27(28)24-29-23(30-24)13-15-26(27,5)22(19)12-14-25(20,21)4/h17-24H,6-16H2,1-5H3/t18-,19+,20-,21?,22?,23-,24?,25-,26-,27-/m1/s1 |
| InChIKey | BVGYSMIBOFILDR-PWNNJZATSA-N |
| Molecular Weight | 528.559 g/mol |
| SMILES | [C@]12([C@@](C3CC[C@]4(C([C@@]3(CC2)[H])CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])C)(CCC2OC1O2)C)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.926348 |