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4-O-Acetyl-4-demethyl-4-episoraphen

View entire compound with spectra: 1 MS (GC)

4-O-Acetyl-4-demethyl-4-episoraphen
SpectraBase Compound ID 6EfLVXZMGmc
InChI InChI=1S/C30H44O9/c1-18-16-17-25(36-6)24(35-5)15-11-10-14-23(22-12-8-7-9-13-22)38-29(33)20(3)30(34)28(37-21(4)31)26(32)19(2)27(18)39-30/h7-9,12-13,16-20,23-28,32,34H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,23-,24-,25+,26-,27-,28-,30+/m0/s1
InChIKey HWWWZWNYDUVGIU-ZZIPSUTBSA-N
Mol Weight 548.7 g/mol
Molecular Formula C30H44O9
Exact Mass 548.298533 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EpVvKEgaBSD
Name 4-O-Acetyl-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 acetate Acetic 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 Acetic 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]acetate [(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]ethanoate Acetic 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] acetate [(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] ethanoate
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Formula C30H44O9
InChI InChI=1S/C30H44O9/c1-18-16-17-25(36-6)24(35-5)15-11-10-14-23(22-12-8-7-9-13-22)38-29(33)20(3)30(34)28(37-21(4)31)26(32)19(2)27(18)39-30/h7-9,12-13,16-20,23-28,32,34H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,23-,24-,25+,26-,27-,28-,30+/m0/s1
InChIKey HWWWZWNYDUVGIU-ZZIPSUTBSA-N
Molecular Weight 548.673 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(=O)C)[H])[H]
SPLASH splash10-05fu-9400000000-7af18ad4113d4b44a529
Source of Spectrum U-1997-249-8
Wiley ID 769357