![12-{2-Hydroxy-3-[(2-phenylethyl)amino] propoxy}abieta-8,11,13-trien-7-one](/api/spectrum/LnfMZrDXx8G/structure.png?h=300&w=458 "12-{2-Hydroxy-3-[(2-phenylethyl)amino] propoxy}abieta-8,11,13-trien-7-one")
| SpectraBase Compound ID | FzHA3GdkfC1 |
|---|---|
| InChI | InChI=1S/C31H43NO3/c1-21(2)24-16-25-26(31(5)14-9-13-30(3,4)29(31)18-27(25)34)17-28(24)35-20-23(33)19-32-15-12-22-10-7-6-8-11-22/h6-8,10-11,16-17,21,23,29,32-33H,9,12-15,18-20H2,1-5H3/t23?,29-,31+/m0/s1 |
| InChIKey | YDFLDRHHXLFJBI-LEFCUGMWSA-N |
| Mol Weight | 477.7 g/mol |
| Molecular Formula | C31H43NO3 |
| Exact Mass | 477.324294 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LnfMZrDXx8G |
|---|---|
| Name | 12-{2-Hydroxy-3-[(2-phenylethyl)amino] propoxy}abieta-8,11,13-trien-7-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 477.324294246 u |
| Formula | C31H43NO3 |
| InChI | InChI=1S/C31H43NO3/c1-21(2)24-16-25-26(31(5)14-9-13-30(3,4)29(31)18-27(25)34)17-28(24)35-20-23(33)19-32-15-12-22-10-7-6-8-11-22/h6-8,10-11,16-17,21,23,29,32-33H,9,12-15,18-20H2,1-5H3/t23?,29-,31+/m0/s1 |
| InChIKey | YDFLDRHHXLFJBI-LEFCUGMWSA-N |
| Molecular Weight | 477.689 g/mol |
| SMILES | C1=2[C@@]3([C@@](CC(C2C=C(C(=C1)OCC(O)CNCCC1=CC=CC=C1)C(C)C)=O)(C(CCC3)(C)C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909516 |