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Scupolin E

View entire compound with spectra: 1 MS (GC)

Scupolin E
SpectraBase Compound ID I2TTtNj9oTj
InChI InChI=1S/C27H40O10/c1-6-15(2)23(32)37-22-21(31)25(5,33)24(4,18-8-7-9-26(14-35-26)27(18,22)13-28)19(36-16(3)29)10-17-11-20(30)34-12-17/h11,15,18-19,21-22,28,31,33H,6-10,12-14H2,1-5H3/t15?,18-,19+,21+,22+,24+,25+,26+,27+/m1/s1
InChIKey MRDDGKKTFVCTJI-LVYFPGLHSA-N
Mol Weight 524.6 g/mol
Molecular Formula C27H40O10
Exact Mass 524.262147 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID A8Y9CtPOLxo
Name Scupolin E
Alternate Name(s) (1R,4aR,5S,6R,7S,8R,8aR)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,7-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl 2-methylbutanoate 11-Acetoxy-4.alpha.,18-epoxy-6.alpha.-[(2'-methylbutyryl)oxy]-7.beta.,8.beta.19-trihydroxy-neoclerod-13-en-15,16-olide 2-Methylbutanoic acid [(1R,2S,3R,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-8a-(hydroxymethyl)-3,4-dimethyl-1-spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]yl] ester [(1R,2S,3R,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-8a-(hydroxymethyl)-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbutanoate [(1R,2S,3R,4S,4aR,8R,8aR)-4-[(1S)-1-acetoxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-8a-(hydroxymethyl)-3,4-dimethyl-spiro[decalin-8,2'-oxirane]-1-yl] 2-methylbutanoate [(1R,2S,3R,4S,4aR,8R,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxidanylidene-2H-furan-3-yl)ethyl]-8a-(hydroxymethyl)-3,4-dimethyl-2,3-bis(oxidanyl)spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbutanoate
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Formula C27H40O10
InChI InChI=1S/C27H40O10/c1-6-15(2)23(32)37-22-21(31)25(5,33)24(4,18-8-7-9-26(14-35-26)27(18,22)13-28)19(36-16(3)29)10-17-11-20(30)34-12-17/h11,15,18-19,21-22,28,31,33H,6-10,12-14H2,1-5H3/t15?,18-,19+,21+,22+,24+,25+,26+,27+/m1/s1
InChIKey MRDDGKKTFVCTJI-LVYFPGLHSA-N
Molecular Weight 524.607 g/mol
SMILES O[C@]1([C@@]([C@]2(CO)[C@@]([C@]([C@]1(O)C)([C@@](OC(=O)C)(CC1=CC(=O)OC1)[H])C)(CCC[C@@]21OC1)[H])(OC(=O)C(CC)C)[H])[H]
SPLASH splash10-0a4l-9100000000-35e6d1e250c68fd0bad4
Source of Spectrum G4-60-1234-7
Wiley ID 1606992