![Spiro[5'-iodomethyl-5.alpha.-cholestan-3,2'-tetrahydrofuran] isomer](/api/spectrum/2fVFjBCYV8j/structure.png?h=300&w=458 "Spiro[5'-iodomethyl-5.alpha.-cholestan-3,2'-tetrahydrofuran] isomer")
| SpectraBase Compound ID | 12u1t4lc4pS |
|---|---|
| InChI | InChI=1S/C31H53IO/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-31(16-13-24(20-32)33-31)18-17-29(23,4)28(25)14-15-30(26,27)5/h21-28H,6-20H2,1-5H3/t22-,23?,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1 |
| InChIKey | RNNSFAHJJGBMBX-KKSZQDFPSA-N |
| Mol Weight | 568.7 g/mol |
| Molecular Formula | C31H53IO |
| Exact Mass | 568.314111 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2fVFjBCYV8j |
|---|---|
| Name | Spiro[5'-iodomethyl-5.alpha.-cholestan-3,2'-tetrahydrofuran] isomer |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 568.314111326 u |
| Formula | C31H53IO |
| InChI | InChI=1S/C31H53IO/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-31(16-13-24(20-32)33-31)18-17-29(23,4)28(25)14-15-30(26,27)5/h21-28H,6-20H2,1-5H3/t22-,23?,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1 |
| InChIKey | RNNSFAHJJGBMBX-KKSZQDFPSA-N |
| Molecular Weight | 568.668 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC[C@@]2(C4)O[C@](CI)(CC2)[H])C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.871496 |