| SpectraBase Spectrum ID |
J7Sw9BBr4lb |
| Name |
Methyl 3-acetoxy-12-keto-18-norcholanate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
432.287574383 u |
| Formula |
C26H40O5 |
| InChI |
InChI=1S/C26H40O5/c1-15(5-10-24(29)30-4)19-8-9-21-20-7-6-17-13-18(31-16(2)27)11-12-26(17,3)22(20)14-23(28)25(19)21/h15,17-22,25H,5-14H2,1-4H3 |
| InChIKey |
KRXGPNQEMGUNBL-UHFFFAOYSA-N |
| Molecular Weight |
432.601 g/mol |
| SMILES |
C1(CCC2(C(C1)CCC1C2CC(=O)C2C1CCC2C(C)CCC(OC)=O)C)OC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.932889 |
