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4-Demethyl-4-O-[(methylthio)thiocarbonyl]-4-episoraphen

View entire compound with spectra: 1 MS (GC)

4-Demethyl-4-O-[(methylthio)thiocarbonyl]-4-episoraphen
SpectraBase Compound ID 9s8awQdV6Gt
InChI InChI=1S/C30H44O8S2/c1-18-16-17-24(35-5)23(34-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(32)20(3)30(33)27(37-29(39)40-6)25(31)19(2)26(18)38-30/h7-9,12-13,16-20,22-27,31,33H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27-,30+/m0/s1
InChIKey BMIACDDGSDZMNE-VYNUGSRESA-N
Mol Weight 596.8 g/mol
Molecular Formula C30H44O8S2
Exact Mass 596.247761 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID H1j0OId0rQN
Name 4-Demethyl-4-O-[(methylthio)thiocarbonyl]-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-18-{[(methylsulfanyl)methanethioyl]oxy}-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (methylthio)methanethioic acid O-[(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 (methylthio)methanethioic acid O-[(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 O-[(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]methylsulfanylmethanethioate O-[(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]methylsulfanylmethanethioate (methylthio)methanethioic acid O-[(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 O-[(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] methylsulfanylmethanethioate O-[(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] methylsulfanylmethanethioate
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Formula C30H44O8S2
InChI InChI=1S/C30H44O8S2/c1-18-16-17-24(35-5)23(34-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(32)20(3)30(33)27(37-29(39)40-6)25(31)19(2)26(18)38-30/h7-9,12-13,16-20,22-27,31,33H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27-,30+/m0/s1
InChIKey BMIACDDGSDZMNE-VYNUGSRESA-N
Molecular Weight 596.794 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(=S)SC)[H])[H]
SPLASH splash10-0a4l-5900000000-ec2e2d568f5f794c61c9
Source of Spectrum U-1997-250-18
Wiley ID 769349