| SpectraBase Compound ID | L1yFC6pjTrZ |
|---|---|
| InChI | InChI=1S/C33H35NO7/c1-22(35)40-15-9-8-12-26(34-33(36)41-21-23-10-6-5-7-11-23)17-25-16-24-13-14-27(37-2)18-28(24)30-20-32(39-4)31(38-3)19-29(25)30/h5-8,10-14,16,18-20,26H,9,15,17,21H2,1-4H3,(H,34,36)/b12-8+/t26-/m1/s1 |
| InChIKey | WYPHOZJGZWTARK-XVMYRHOCSA-N |
| Mol Weight | 557.6 g/mol |
| Molecular Formula | C33H35NO7 |
| Exact Mass | 557.241352 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CYoGX02KrIY |
|---|---|
| Name | (S)-5-Benzyloxycarbonylamino-6-(3,6,7-trimethoxyphenanthren-9-yl)hexa-3-enyl acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 557.241352464 u |
| Formula | C33H35NO7 |
| InChI | InChI=1S/C33H35NO7/c1-22(35)40-15-9-8-12-26(34-33(36)41-21-23-10-6-5-7-11-23)17-25-16-24-13-14-27(37-2)18-28(24)30-20-32(39-4)31(38-3)19-29(25)30/h5-8,10-14,16,18-20,26H,9,15,17,21H2,1-4H3,(H,34,36)/b12-8+/t26-/m1/s1 |
| InChIKey | WYPHOZJGZWTARK-XVMYRHOCSA-N |
| Molecular Weight | 557.643 g/mol |
| SMILES | C1=2C(C(C[C@](NC(=O)OCC3=CC=CC=C3)(\C=C\CCOC(=O)C)[H])=CC=3C1=CC(=CC3)OC)=CC(=C(C2)OC)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.871333 |