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Calicoferol E

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Calicoferol E
SpectraBase Compound ID 84sk7pZ958K
InChI InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20?,23-,24+,25-,27+/m0/s1
InChIKey OZROZYIBIZOAQQ-ACKXLEBFSA-N
Mol Weight 398.6 g/mol
Molecular Formula C27H42O2
Exact Mass 398.318481 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Ba5YqH1njgX
Name Calicoferol E
Alternate Name(s) (1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (1R,3aS,4S,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-4-[2-(2-methyl-5-oxidanyl-phenyl)ethyl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
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Formula C27H42O2
InChI InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20?,23-,24+,25-,27+/m0/s1
InChIKey OZROZYIBIZOAQQ-ACKXLEBFSA-N
Molecular Weight 398.631 g/mol
SMILES Oc1cc(CC[C@]2([C@]3([C@@]([C@](CC3)(C(CCCC(C)C)C)[H])(CCC2=O)C)[H])[H])c(cc1)C
SPLASH splash10-0f8a-0911000000-06967fc5d80d1b29d3e1
Source of Spectrum G4-58-1295-4
Wiley ID 1605995