| SpectraBase Spectrum ID |
EcbMle6kgQQ |
| Name |
Cholestane-2,3-diol, diacetate, (2.alpha.,3.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
488.386560150 u |
| Formula |
C31H52O4 |
| InChI |
InChI=1S/C31H52O4/c1-19(2)9-8-10-20(3)25-13-14-26-24-12-11-23-17-28(34-21(4)32)29(35-22(5)33)18-31(23,7)27(24)15-16-30(25,26)6/h19-20,23-29H,8-18H2,1-7H3/t20-,23?,24+,25-,26+,27+,28+,29-,30-,31+/m1/s1 |
| InChIKey |
OXIWJSLKPDAMRJ-LUCHXQFISA-N |
| Molecular Weight |
488.753 g/mol |
| SMILES |
[C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CCC2C[C@](OC(=O)C)([C@@](C1)(OC(=O)C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924523 |
