[(2R,4aR,6R,7S,8S,8aR)-7-[(R)-[(2R,3S,4R,5R,6S)-5-[5,6-bis(chloranyl)-1,3-bis(oxidanylidene)isoindol-2-yl]-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-(4-methoxyphenyl)methoxy]-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanoate

Systemtic Name: [(2R,4aR,6R,7S,8S,8aR)-7-[(R)-[(2R,3S,4R,5R,6S)-5-[5,6-bis(chloranyl)-1,3-bis(oxidanylidene)isoindol-2-yl]-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-(4-methoxyphenyl)methoxy]-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanoate Openeye Name: [(2R,4aR,6R,7S,8S,8aR)-7-[(R)-[(2R,3S,4R,5R,6S)-4-benzyloxy-2-(benzyloxymethyl)-5-(5,6-dichloro-1,3-dioxo-isoindolin-2-yl)-6-(4-methoxyphenoxy)tetrahydropyran-3-yl]oxy-(4-methoxyphenyl)methoxy]-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate CAS Name: acetic acid [(2R,4aR,6R,7S,8S,8aR)-7-[(R)-[(2R,3S,4R,5R,6S)-5-(5,6-dichloro-1,3-dioxo-2-isoindolyl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3-oxanyl]oxy-(4-methoxyphenyl)methoxy]-6-(methylthio)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester IUPAC Name: [(2R,4aR,6R,7S,8S,8aR)-7-[(R)-[(2R,3S,4R,5R,6S)-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-(4-methoxyphenyl)methoxy]-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate Traditional Name: acetic acid [(2R,4aR,6R,7S,8S,8aR)-7-[(R)-[(2R,3S,4R,5R,6S)-4-benzoxy-2-(benzoxymethyl)-5-(5,6-dichloro-1,3-diketo-isoindolin-2-yl)-6-(4-methoxyphenoxy)tetrahydropyran-3-yl]oxy-(4-methoxyphenyl)methoxy]-6-(methylthio)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester Formula: C59H57Cl2NO15S MolecularWeight: 1123.05258

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C2C(COC(O2)C3=CC=CC=C3)OC(C1OC(C4=CC=C(C=C4)OC)OC5C(OC(C(C5OCC6=CC=CC=C6)N7C(=O)C8=CC(=C(C=C8C7=O)Cl)Cl)OC9=CC=C(C=C9)OC)COCC1=CC=CC=C1)SC

Isomeric SMILES

CC(=O)O[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]([C@H]1O[C@H](C4=CC=C(C=C4)OC)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5OCC6=CC=CC=C6)N7C(=O)C8=CC(=C(C=C8C7=O)Cl)Cl)OC9=CC=C(C=C9)OC)COCC1=CC=CC=C1)SC

InChI

InChI=1S/C59H57Cl2NO15S/c1-34(63)71-52-50-47(33-70-56(75-50)37-18-12-7-13-19-37)74-59(78-4)53(52)77-57(38-20-22-39(66-2)23-21-38)76-49-46(32-68-30-35-14-8-5-9-15-35)73-58(72-41-26-24-40(67-3)25-27-41)48(51(49)69-31-36-16-10-6-11-17-36)62-54(64)42-28-44(60)45(61)29-43(42)55(62)65/h5-29,46-53,56-59H,30-33H2,1-4H3/t46-,47-,48-,49-,50-,51-,52+,53+,56-,57-,58-,59-/m1/s1