[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[3-[(1S,2R)-2-acetyloxy-1-methoxy-2-[(7R,8S)-7-methyl-6,9-dioxaspiro[4.4]nonan-8-yl]ethyl]-6-[(E)-but-2-enoxy]-8-[(4-methoxyphenyl)methoxy]-9-oxidanyl-1-oxidanylidene-3,4-dihydro-2H-anthracen-2-yl]oxy]-5-(2-chloranylethanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylsulfanyl-oxan-4-yl]oxy-5-(2-chloranylethanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylsulfanyl-oxan-4-yl]oxy-5-iodanyl-2,4-dimethyl-4-oxidanyl-oxan-3-yl] 2-methylprop

Systemtic Name: [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[3-[(1S,2R)-2-acetyloxy-1-methoxy-2-[(7R,8S)-7-methyl-6,9-dioxaspiro[4.4]nonan-8-yl]ethyl]-6-[(E)-but-2-enoxy]-8-[(4-methoxyphenyl)methoxy]-9-oxidanyl-1-oxidanylidene-3,4-dihydro-2H-anthracen-2-yl]oxy]-5-(2-chloranylethanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylsulfanyl-oxan-4-yl]oxy-5-(2-chloranylethanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylsulfanyl-oxan-4-yl]oxy-5-iodanyl-2,4-dimethyl-4-oxidanyl-oxan-3-yl] 2-methylprop Openeye Name: [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[3-[(1S,2R)-2-acetoxy-1-methoxy-2-[(7R,8S)-7-methyl-6,9-dioxaspiro[4.4]nonan-8-yl]ethyl]-6-[(E)-but-2-enoxy]-9-hydroxy-8-[(4-methoxyphenyl)methoxy]-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-5-(2-chloroacetyl)oxy-3-phenylsulfanyl-6-(p-tolylsulfonyloxymethyl)tetrahydropyran-4-yl]oxy-5-(2-chloroacetyl)oxy-3-phenylsulfanyl-6-(p-tolylsulfonyloxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-5-iodo-2,4-dimethyl-tetrahydropyran-3-yl] 2-methylpropanoate CAS Name: 2-methylpropanoic acid [(2S,3S,4R,5R,6S)-6-[[(2S,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-2-[[3-[(1S,2R)-2-acetyloxy-1-methoxy-2-[(7R,8S)-7-methyl-6,9-dioxaspiro[4.4]nonan-8-yl]ethyl]-6-[(E)-but-2-enoxy]-9-hydroxy-8-[(4-methoxyphenyl)methoxy]-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-5-(2-chloro-1-oxoethoxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-3-(phenylthio)-4-oxanyl]oxy]-5-(2-chloro-1-oxoethoxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-3-(phenylthio)-4-oxanyl]oxy]-4-hydroxy-5-iodo-2,4-dimethyl-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[3-[(1S,2R)-2-acetyloxy-1-methoxy-2-[(7R,8S)-7-methyl-6,9-dioxaspiro[4.4]nonan-8-yl]ethyl]-6-[(E)-but-2-enoxy]-9-hydroxy-8-[(4-methoxyphenyl)methoxy]-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-5-(2-chloroacetyl)oxy-6-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylsulfanyloxan-4-yl]oxy-5-(2-chloroacetyl)oxy-6-[(4-methylphenyl)sulfonyloxymethyl]-3-phenylsulfanyloxan-4-yl]oxy-4-hydroxy-5-iodo-2,4-dimethyloxan-3-yl] 2-methylpropanoate Traditional Name: 2-methylpropionic acid [(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[3-[(1S,2R)-2-acetoxy-1-methoxy-2-[(7R,8S)-7-methyl-6,9-dioxaspiro[4.4]nonan-8-yl]ethyl]-6-[(E)-but-2-enoxy]-9-hydroxy-1-keto-8-p-anisyloxy-3,4-dihydro-2H-anthracen-2-yl]oxy]-5-(2-chloroacetyl)oxy-3-(phenylthio)-6-(tosyloxymethyl)tetrahydropyran-4-yl]oxy-5-(2-chloroacetyl)oxy-3-(phenylthio)-6-(tosyloxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-5-iodo-2,4-dimethyl-tetrahydropyran-3-yl] ester Formula: C92H105Cl2IO29S4 MolecularWeight: 2000.87117

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCOC1=CC2=CC3=C(C(=O)C(C(C3)C(C(C4C(OC5(O4)CCCC5)C)OC(=O)C)OC)OC6C(C(C(C(O6)COS(=O)(=O)C7=CC=C(C=C7)C)OC(=O)CCl)OC8C(C(C(C(O8)COS(=O)(=O)C9=CC=C(C=C9)C)OC(=O)CCl)OC3C(C(C(C(O3)C)OC(=O)C(C)C)(C)O)I)SC3=CC=CC=C3)SC3=CC=CC=C3)C(=C2C(=C1)OCC1=CC=C(C=C1)OC)O

Isomeric SMILES

C/C=C/COC1=CC2=CC3=C(C(=O)C(C(C3)[C@@H]([C@H]([C@@H]4[C@H](OC5(O4)CCCC5)C)OC(=O)C)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COS(=O)(=O)C7=CC=C(C=C7)C)OC(=O)CCl)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)C9=CC=C(C=C9)C)OC(=O)CCl)O[C@H]3[C@@H]([C@]([C@H]([C@@H](O3)C)OC(=O)C(C)C)(C)O)I)SC3=CC=CC=C3)SC3=CC=CC=C3)C(=C2C(=C1)OCC1=CC=C(C=C1)OC)O

InChI

InChI=1S/C92H105Cl2IO29S4/c1-12-13-40-109-60-42-57-41-58-43-65(77(108-11)80(114-55(8)96)75-53(6)123-92(124-75)38-20-21-39-92)76(74(100)72(58)73(99)71(57)66(44-60)110-47-56-30-32-59(107-10)33-31-56)119-88-83(125-61-22-16-14-17-23-61)81(78(117-69(97)45-93)67(115-88)48-111-127(103,104)63-34-26-51(4)27-35-63)120-89-84(126-62-24-18-15-19-25-62)82(121-90-85(95)91(9,102)86(54(7)113-90)122-87(101)50(2)3)79(118-70(98)46-94)68(116-89)49-112-128(105,106)64-36-28-52(5)29-37-64/h12-19,22-37,41-42,44,50,53-54,65,67-68,75-86,88-90,99,102H,20-21,38-40,43,45-49H2,1-11H3/b13-12+/t53-,54+,65?,67-,68-,75+,76?,77+,78-,79-,80+,81+,82+,83-,84-,85+,86+,88+,89+,90+,91+/m1/s1