| SpectraBase Spectrum ID |
A5QOvCxNi8K |
| Name |
Acetic acid, 7-acetoxymethyl-8-[1,3]dithian-2-ylidenemethyl-4A,7-dimethyl-1,2,3,4,4A,4B,5,6,7,8,8A,9-dodecahydrophenanthren-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
478.221152048 u |
| Formula |
C26H38O4S2 |
| InChI |
InChI=1S/C26H38O4S2/c1-17(27)29-16-25(3)10-9-22-21(23(25)15-24-31-12-5-13-32-24)7-6-19-14-20(30-18(2)28)8-11-26(19,22)4/h6,15,20-23H,5,7-14,16H2,1-4H3 |
| InChIKey |
QYTAZZIQQFBKCC-UHFFFAOYSA-N |
| Molecular Weight |
478.706 g/mol |
| SMILES |
CC(OC1CC2=CCC3C(C=C4SCCCS4)C(C)(COC(C)=O)CCC3C2(C)CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.936351 |
![Acetic acid, 7-acetoxymethyl-8-[1,3]dithian-2-ylidenemethyl-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl ester](/api/spectrum/A5QOvCxNi8K/structure.png?h=300&w=458 "Acetic acid, 7-acetoxymethyl-8-[1,3]dithian-2-ylidenemethyl-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl ester")
