| SpectraBase Spectrum ID |
LcE65IpUOh6 |
| Name |
Cholestan-3-ol, fluoroacetate, (3.beta.,5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
448.371658979 u |
| Formula |
C29H49FO2 |
| InChI |
InChI=1S/C29H49FO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey |
PRHHGCINKSECLG-DVNBGNEZSA-N |
| Molecular Weight |
448.707 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)CF)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844755 |
