| SpectraBase Spectrum ID |
KZmqbdopxVu |
| Name |
5,6-Secocholestane-1,3,6-triol, (1.beta.,3.alpha.,10.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
422.375995467 u |
| Formula |
C27H50O3 |
| InChI |
InChI=1S/C27H50O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h18-25,28-30H,6-17H2,1-5H3 |
| InChIKey |
WRCUGMGXSAAMEP-UHFFFAOYSA-N |
| Molecular Weight |
422.694 g/mol |
| SMILES |
C12(C(C(CCO)C(C3(C(CC(CC3)O)O)C)CC1)CCC2C(CCCC(C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.911914 |
