| SpectraBase Spectrum ID |
bfWEx1WwQU |
| Name |
Cholestane, 3-bromo-4,4-dimethyl-3-nitro-, (3.alpha.,5.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
523.302492852 u |
| Formula |
C29H50BrNO2 |
| InChI |
InChI=1S/C29H50BrNO2/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-26(4,5)29(30,31(32)33)18-17-28(25,7)24(21)15-16-27(22,23)6/h19-25H,8-18H2,1-7H3/t20-,21+,22-,23+,24+,25+,27-,28-,29+/m1/s1 |
| InChIKey |
JEHSFYNSMXPSPQ-QMDCVNFGSA-N |
| Molecular Weight |
524.628 g/mol |
| SMILES |
[C@]1(N(=O)=O)(C([C@@]2(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])(C)C)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.853339 |
