SpectraBase Spectrum ID |
78iCLUWBrPc |
Name |
Cholestan-5-ol-6-one |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
402.349780719 u |
Formula |
C27H46O2 |
InChI |
InChI=1S/C27H46O2/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24(28)27(29)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-23,29H,6-17H2,1-5H3 |
InChIKey |
AYXDXVGGAIDTQI-UHFFFAOYSA-N |
Molecular Weight |
402.663 g/mol |
SMILES |
C1(=O)CC2C3C(C)(C(C(CCCC(C)C)C)CC3)CCC2C2(C1(O)CCCC2)C |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923203 |