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(1R,2S,3aS,4S,7aS)-1-[(1R)-1,5-dimethylhexyl]-2-hydroxy-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

View entire compound with spectra: 1 MS (GC)

(1R,2S,3aS,4S,7aS)-1-[(1R)-1,5-dimethylhexyl]-2-hydroxy-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SpectraBase Compound ID BDeYf0WXPTu
InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h9,11,15,17,19,22-23,25-26,28,30H,6-8,10,12-14,16H2,1-5H3/t19-,22+,23+,25+,26+,27+/m1/s1
InChIKey USFQLAVWHQCNDG-AYEIPMSGSA-N
Mol Weight 414.6 g/mol
Molecular Formula C27H42O3
Exact Mass 414.313395 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KtphtqugfvW
Name (1R,2S,3aS,4S,7aS)-1-[(1R)-1,5-dimethylhexyl]-2-hydroxy-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H42O3
InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h9,11,15,17,19,22-23,25-26,28,30H,6-8,10,12-14,16H2,1-5H3/t19-,22+,23+,25+,26+,27+/m1/s1
InChIKey USFQLAVWHQCNDG-AYEIPMSGSA-N
Molecular Weight 414.630 g/mol
SMILES O[C@@]1([C@@]([C@@]2([C@]([C@](CCc3cc(ccc3C)O)(C(CC2)=O)[H])(C1)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H]
SPLASH splash10-00l6-9670200000-a281586db71d61a720ab
Source of Spectrum G4-61-1443-5
Synonyms (1R,2S,3aS,4S,7aS)-2-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (1R,2S,3aS,4S,7aS)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[2-(2-methyl-5-oxidanyl-phenyl)ethyl]-2-oxidanyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one Calicoferol I
Wiley ID 1607576