| SpectraBase Compound ID | KIAMfHsFQoW |
|---|---|
| InChI | InChI=1S/C29H48O/c1-8-20(27(3,4)5)17-19(2)24-11-12-25-23-10-9-21-18-22(30)13-15-28(21,6)26(23)14-16-29(24,25)7/h8-9,19,22-26,30H,10-18H2,1-7H3/b20-8+/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey | FLBVKAOXFJSFRL-DYIAYTPGSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C29H48O |
| Exact Mass | 412.370516 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HzlzHLGgeRH |
|---|---|
| Name | 23-Tert-butyl-26,27-dinorcholesta-5,23(E)-dien-3.beta.-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.370516165 u |
| Formula | C29H48O |
| InChI | InChI=1S/C29H48O/c1-8-20(27(3,4)5)17-19(2)24-11-12-25-23-10-9-21-18-22(30)13-15-28(21,6)26(23)14-16-29(24,25)7/h8-9,19,22-26,30H,10-18H2,1-7H3/b20-8+/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey | FLBVKAOXFJSFRL-DYIAYTPGSA-N |
| Molecular Weight | 412.702 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@@](C\C(C(C)(C)C)=C/C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.854905 |