| SpectraBase Spectrum ID |
5u0nEWV0Irk |
| Name |
2,3-Secocholestane-2-carboxylic acid, 4-methyl-, methyl ester, (5.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.412380977 u |
| Formula |
C30H54O2 |
| InChI |
InChI=1S/C30H54O2/c1-20(2)10-9-11-22(5)25-14-15-26-23-12-13-24(21(3)4)29(6,19-17-28(31)32-8)27(23)16-18-30(25,26)7/h20-27H,9-19H2,1-8H3/t22-,23+,24+,25-,26+,27+,29+,30-/m1/s1 |
| InChIKey |
SVBFFQGIHUSCNR-ZJKJMQNJSA-N |
| Molecular Weight |
446.760 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC[C@]([C@@]([C@]3(CC2)[H])(CCC(=O)OC)C)(C(C)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.946402 |
