| SpectraBase Spectrum ID |
6KbQaQZyfHF |
| Name |
Methyl 3.alpha.,4.beta.-dihydroxyneo-clerodan-15-olate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
354.277009700 u |
| Formula |
C21H38O4 |
| InChI |
InChI=1S/C21H38O4/c1-14(13-18(23)25-6)9-11-19(3)15(2)10-12-20(4)16(19)7-8-17(22)21(20,5)24/h14-17,22,24H,7-13H2,1-6H3/t14?,15-,16?,17-,19+,20-,21+/m1/s1 |
| InChIKey |
SIPUAJNOWFIDSZ-ZFKJGRKXSA-N |
| Molecular Weight |
354.531 g/mol |
| SMILES |
[C@]12(C([C@](CCC(CC(=O)OC)C)(C)[C@@](CC2)(C)[H])CC[C@]([C@@]1(O)C)(O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.962416 |
