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SpectraBase Compound ID | Gj0cureqevj |
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InChI | InChI=1S/C27H42O3/c1-16(6-9-24-25(2,3)30-24)19-7-8-20-18-15-23(29)22-14-17(28)10-12-27(22,5)21(18)11-13-26(19,20)4/h14,16,18-21,23-24,29H,6-13,15H2,1-5H3/t16?,18?,19?,20?,21?,23-,24?,26?,27?/m1/s1 |
InChIKey | KCQPCCFLWJWOMT-JCPABLBJSA-N |
Mol Weight | 414.6 g/mol |
Molecular Formula | C27H42O3 |
Exact Mass | 414.313395 g/mol |
SpectraBase Spectrum ID | FefPl22XtgU |
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Name | 24(R / S)-Epoxy-6.beta.-hydroxycholesta-4-en-3-one |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 414.313395209 u |
Formula | C27H42O3 |
InChI | InChI=1S/C27H42O3/c1-16(6-9-24-25(2,3)30-24)19-7-8-20-18-15-23(29)22-14-17(28)10-12-27(22,5)21(18)11-13-26(19,20)4/h14,16,18-21,23-24,29H,6-13,15H2,1-5H3/t16?,18?,19?,20?,21?,23-,24?,26?,27?/m1/s1 |
InChIKey | KCQPCCFLWJWOMT-JCPABLBJSA-N |
Molecular Weight | 414.630 g/mol |
SMILES | C12(C([C@](O)(CC3C2CCC2(C(C(CCC4OC4(C)C)C)CCC32)C)[H])=CC(CC1)=O)C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.902687 |