| SpectraBase Spectrum ID |
D98YlICC6s |
| Name |
9,(11)-Pregnen-3,12-dione-20-propanoic acid, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.261359635 u |
| Formula |
C25H36O4 |
| InChI |
InChI=1S/C25H36O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h14-16,18-20H,5-13H2,1-4H3/t15?,16?,18-,19+,20-,24-,25+/m0/s1 |
| InChIKey |
YZEDSRLNMYJIDR-APBCJYCZSA-N |
| Molecular Weight |
400.559 g/mol |
| SMILES |
C1(CC[C@]2(C(C1)CC[C@@]1(C2=CC(=O)[C@]2([C@]1(CC[C@@]2(C(C)CCC(=O)OC)[H])[H])C)[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.800836 |
