SpectraBase Compound ID | KhdUr7JfTzE |
---|---|
InChI | InChI=1S/C28H46O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h8,10,20,22-26,29H,6-7,9,11-18H2,1-5H3/b19-8+/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
InChIKey | DSZNUENHYZGUKX-IQLUMLPOSA-N |
Mol Weight | 398.7 g/mol |
Molecular Formula | C28H46O |
Exact Mass | 398.354866 g/mol |
SpectraBase Spectrum ID | 34WJtCyUnRG |
---|---|
Name | 27-Norcholesta-5,24-dien-3-ol, 25-ethyl-, (3.beta.,24E)- |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 398.354866100 u |
Formula | C28H46O |
InChI | InChI=1S/C28H46O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h8,10,20,22-26,29H,6-7,9,11-18H2,1-5H3/b19-8+/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
InChIKey | DSZNUENHYZGUKX-IQLUMLPOSA-N |
Molecular Weight | 398.675 g/mol |
SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(CC[C@@]1([C@@](CC\C=C\(CC)C)(C)[H])[H])[H])C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855982 |