![Ethanone, 1-[(2.alpha.)-4,4-dimethyl-3-oxacholest-5-en-2-yl]-](/api/spectrum/KHtnYs2vFtM/structure.png?h=300&w=458 "Ethanone, 1-[(2.alpha.)-4,4-dimethyl-3-oxacholest-5-en-2-yl]-")
| SpectraBase Compound ID | CFkGu4N7o4g |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)23-13-14-24-22-12-15-27-28(5,6)32-26(21(4)31)18-30(27,8)25(22)16-17-29(23,24)7/h15,19-20,22-26H,9-14,16-18H2,1-8H3/t20-,22?,23-,24?,25?,26+,29-,30-/m1/s1 |
| InChIKey | MXMXRLIHOFBGTK-OZBXNKKXSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C30H50O2 |
| Exact Mass | 442.381081 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KHtnYs2vFtM |
|---|---|
| Name | Ethanone, 1-[(2.alpha.)-4,4-dimethyl-3-oxacholest-5-en-2-yl]- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.381080848 u |
| Formula | C30H50O2 |
| InChI | InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)23-13-14-24-22-12-15-27-28(5,6)32-26(21(4)31)18-30(27,8)25(22)16-17-29(23,24)7/h15,19-20,22-26H,9-14,16-18H2,1-8H3/t20-,22?,23-,24?,25?,26+,29-,30-/m1/s1 |
| InChIKey | MXMXRLIHOFBGTK-OZBXNKKXSA-N |
| Molecular Weight | 442.728 g/mol |
| SMILES | [C@@]12(C(C(C)(C)O[C@@](C2)(C(=O)C)[H])=CCC2C3CC[C@@]([C@]3(CCC12)C)([C@@](CCCC(C)C)(C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909842 |