| SpectraBase Spectrum ID |
EY2tkTviYbP |
| Name |
6.beta.-Acetoxy-17-oxo-4,5-secoandrostan-4-oic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
378.240624190 u |
| Formula |
C22H34O5 |
| InChI |
InChI=1S/C22H34O5/c1-14(23)27-15-12-16-17(9-11-22(3)18(16)7-8-19(22)24)21(2,13-15)10-5-6-20(25)26-4/h15-18H,5-13H2,1-4H3 |
| InChIKey |
AKAGXAHIHBZZPN-UHFFFAOYSA-N |
| Molecular Weight |
378.509 g/mol |
| SMILES |
C(CCC1(CC(CC2C1CCC1(C2CCC1=O)C)OC(=O)C)C)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.98879 |
