| SpectraBase Compound ID | 1kjb23zqMoq |
|---|---|
| InChI | InChI=1S/C35H53NO3/c1-24(11-16-32-36(37)33(2,3)23-39-32)29-14-15-30-28-13-12-26-21-27(38-22-25-9-7-6-8-10-25)17-19-34(26,4)31(28)18-20-35(29,30)5/h6-10,24,26-31H,11-23H2,1-5H3/t24-,26-,27-,28+,29?,30+,31+,34+,35-/m1/s1 |
| InChIKey | HRDKMEHLROWHEQ-MHAURVEUSA-N |
| Mol Weight | 535.8 g/mol |
| Molecular Formula | C35H53NO3 |
| Exact Mass | 535.402545 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Em5xIuspXxd |
|---|---|
| Name | 2'-(3.alpha.-Benzyloxy-24-norcholan-23-yl)-4',4'-dimethyl-4',5'-dihydrooxazoline-N-oxide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 535.402544568 u |
| Formula | C35H53NO3 |
| InChI | InChI=1S/C35H53NO3/c1-24(11-16-32-36(37)33(2,3)23-39-32)29-14-15-30-28-13-12-26-21-27(38-22-25-9-7-6-8-10-25)17-19-34(26,4)31(28)18-20-35(29,30)5/h6-10,24,26-31H,11-23H2,1-5H3/t24-,26-,27-,28+,29?,30+,31+,34+,35-/m1/s1 |
| InChIKey | HRDKMEHLROWHEQ-MHAURVEUSA-N |
| Molecular Weight | 535.813 g/mol |
| SMILES | C1(=[N+](C(CO1)(C)C)[O-])CC[C@](C1[C@@]2([C@@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OCC2=CC=CC=C2)(C4)[H])C)[H])[H])([H])CC1)C)(C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9419 |