| SpectraBase Spectrum ID |
C6C8S7exSXf |
| Name |
A-nor-2,3-Secocholestan-2-oic acid., 3-oxo-, methyl ester, (5.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.344695338 u |
| Formula |
C27H46O3 |
| InChI |
InChI=1S/C27H46O3/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20(17-28)27(5,16-25(29)30-6)24(21)14-15-26(22,23)4/h17-24H,7-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,26-,27+/m1/s1 |
| InChIKey |
PGMZLOFBNZXYPJ-ORMLOLTMSA-N |
| Molecular Weight |
418.662 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC[C@@]([C@@]([C@]3(CC2)[H])(CC(=O)OC)C)(C=O)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927944 |
