| SpectraBase Spectrum ID |
Bjv0OtrApwP |
| Name |
Cholestan-6-one, 3-chloro-, cyclic 1,2-ethanediyl acetal, (3.beta.,5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
464.342108516 u |
| Formula |
C29H49ClO2 |
| InChI |
InChI=1S/C29H49ClO2/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-,28-/m1/s1 |
| InChIKey |
LJXRUKWHWLMWRJ-WFRQTHGZSA-N |
| Molecular Weight |
465.162 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])CC3([C@]2(C[C@](CC1)(Cl)[H])[H])OCCO3)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955804 |
