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Caseamembrin I

View entire compound with spectra: 1 MS (GC)

Caseamembrin I
SpectraBase Compound ID AfW6QEwSW3U
InChI InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23-,25+,26-,27-,28-/m0/s1
InChIKey RGZKHYXCYJSLDP-GEFHCOKCSA-N
Mol Weight 490.6 g/mol
Molecular Formula C28H42O7
Exact Mass 490.293054 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DKvZ0SC06YO
Name Caseamembrin I
Alternate Name(s) 1-(Acetyloxy)-octahydro-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3'-methylenepent-4'-enyl)-1H-naphtho-[1,8a-c]furan-5-yl-2'-Methylbutanoate 2-Methylbutanoic acid [(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d]isobenzofuran-5-yl] ester [(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate [(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-acetoxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d]isobenzofuran-5-yl] 2-methylbutanoate [(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-acetyloxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxidanyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
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Formula C28H42O7
InChI InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23-,25+,26-,27-,28-/m0/s1
InChIKey RGZKHYXCYJSLDP-GEFHCOKCSA-N
Molecular Weight 490.637 g/mol
SMILES O[C@@]1([C@]23C([C@](OC)(O[C@@]3(OC(=O)C)[H])[H])=C[C@](C[C@@]2([C@](CCC(C=C)=C)(C)[C@](C1)(C)[H])[H])(OC(=O)C(CC)C)[H])[H]
SPLASH splash10-001i-9000100000-ec6b7968709091bf47c3
Source of Spectrum C-88-76-3
Wiley ID 1590112