| SpectraBase Spectrum ID |
AZR7SrWY1r7 |
| Name |
rel-1-beta,7-Dihydroxy-2-beta-H-1,2,3,4-tetrahydro-14.8',2(o).7'-dicadalenol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.266445016 u |
| Formula |
C30H36O3 |
| InChI |
InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3/t21-,27+,30+/m0/s1 |
| InChIKey |
DDVIVMMKNAZNJE-FXBCZQQTSA-N |
| Molecular Weight |
444.615 g/mol |
| SMILES |
[C@]12(O)[C@@](C[C@](C3=CC(=C(O)C=C23)C)(C(C)C)[H])(OC2=C(C1)C=1C(=CC=C(C1C=C2C)C(C)C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.866606 |
