| SpectraBase Spectrum ID |
AvJvxwAPuKc |
| Name |
Pregnan-5,7,9(11)-trien-3,20-diol diacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
398.245709571 u |
| Formula |
C25H34O4 |
| InChI |
InChI=1S/C25H34O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6-7,11,15,19,21-22H,8-10,12-14H2,1-5H3 |
| InChIKey |
WZGLJKILUUNBHQ-UHFFFAOYSA-N |
| Molecular Weight |
398.543 g/mol |
| SMILES |
C1(CCC2(C(C1)=CC=C1C2=CCC2(C1CCC2C(C)OC(=O)C)C)C)OC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.8917 |
