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4-O-Acryloyl-4-demethyl-4-episoraphen

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4-O-Acryloyl-4-demethyl-4-episoraphen
SpectraBase Compound ID 84YbkQfb6DI
InChI InChI=1S/C31H44O9/c1-7-26(32)39-29-27(33)20(3)28-19(2)17-18-25(37-6)24(36-5)16-12-11-15-23(22-13-9-8-10-14-22)38-30(34)21(4)31(29,35)40-28/h7-10,13-14,17-21,23-25,27-29,33,35H,1,11-12,15-16H2,2-6H3/b18-17+/t19-,20-,21+,23-,24-,25+,27-,28-,29-,31+/m0/s1
InChIKey RFMTWKQRZSODBD-VXBREUPSSA-N
Mol Weight 560.7 g/mol
Molecular Formula C31H44O9
Exact Mass 560.298533 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1KnSEUNTXzZ
Name 4-O-Acryloyl-4-demethyl-4-episoraphen
Alternate Name(s) (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18S)-1,17-dihydroxy-10,11-dimethoxy-2,14,16-trimethyl-3-oxo-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-18-yl prop-2-enoate 2-Propenoic acid[(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-15,17-dihydroxy-5,6-dimethoxy-2,14,18-trimethyl-13-oxo-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl]ester Acrylic acid[(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-15,17-dihydroxy-13-keto-5,6-dimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl]ester [(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-15,17-dihydroxy-5,6-dimethoxy-2,14,18-trimethyl-13-oxo-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl]prop-2-enoate [(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-5,6-dimethoxy-2,14,18-trimethyl-15,17-bis(oxidanyl)-13-oxidanylidene-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl]prop-2-enoate 2-Propenoic acid [(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-15,17-dihydroxy-5,6-dimethoxy-2,14,18-trimethyl-13-oxo-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl] ester [(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-15,17-dihydroxy-5,6-dimethoxy-2,14,18-trimethyl-13-oxo-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl] prop-2-enoate [(1S,2S,3E,5R,6S,11S,14S,15R,16S,17S,18S)-5,6-dimethoxy-2,14,18-trimethyl-15,17-bis(oxidanyl)-13-oxidanylidene-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-16-yl] prop-2-enoate
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Formula C31H44O9
InChI InChI=1S/C31H44O9/c1-7-26(32)39-29-27(33)20(3)28-19(2)17-18-25(37-6)24(36-5)16-12-11-15-23(22-13-9-8-10-14-22)38-30(34)21(4)31(29,35)40-28/h7-10,13-14,17-21,23-25,27-29,33,35H,1,11-12,15-16H2,2-6H3/b18-17+/t19-,20-,21+,23-,24-,25+,27-,28-,29-,31+/m0/s1
InChIKey RFMTWKQRZSODBD-VXBREUPSSA-N
Molecular Weight 560.684 g/mol
SMILES O[C@@]1([C@@]([C@@]2(O[C@]([C@]1(C)[H])([C@](\C=C\[C@]([C@@](OC)(CCCC[C@](OC([C@]2(C)[H])=O)(c1ccccc1)[H])[H])(OC)[H])(C)[H])[H])O)(OC(C=C)=O)[H])[H]
SPLASH splash10-05fu-9510000000-a0299cc465f2bdf992ca
Source of Spectrum U-1997-249-9
Wiley ID 769356