S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2'S,5'Z,9'R)-13'-(2-ethanoylsulfanylethylidene)-12'-(methoxycarbonylamino)-9'-oxidanyl-spiro[1,3-dioxolane-2,11'-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne]-2'-yl]oxy-5-[(2S,4S,5S)-5-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate

Systemtic Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2'S,5'Z,9'R)-13'-(2-ethanoylsulfanylethylidene)-12'-(methoxycarbonylamino)-9'-oxidanyl-spiro[1,3-dioxolane-2,11'-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne]-2'-yl]oxy-5-[(2S,4S,5S)-5-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate Openeye Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2'S,5'Z,9'R)-13'-(2-acetylsulfanylethylidene)-9'-hydroxy-12'-(methoxycarbonylamino)spiro[1,3-dioxolane-2,11'-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne]-2'-yl]oxy-5-[(2S,4S,5S)-5-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecar CAS Name: 4-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2'S,5'Z,9'R)-13'-[2-(acetylthio)ethylidene]-9'-hydroxy-12'-(methoxycarbonylamino)-2'-spiro[1,3-dioxolane-2,11'-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne]yl]oxy]-5-[[(2S,4S,5S)-5-[ethyl-[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-methoxy-2-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]amino]oxy-4-hydroxy-2-methyl-3-oxanyl] ester IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2'S,5'Z,9'R)-13'-(2-acetylsulfanylethylidene)-9'-hydroxy-12'-(methoxycarbonylamino)spiro[1,3-dioxolane-2,11'-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne]-2'-yl]oxy-5-[(2S,4S,5S)-5-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate Traditional Name: 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2'S,5'Z,9'R)-13'-[2-(acetylthio)ethylidene]-12'-(carbomethoxyamino)-9'-hydroxy-spiro[1,3-dioxolane-2,11'-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne]-2'-yl]oxy-5-[(2S,4S,5S)-5-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-y Formula: C73H88IN3O25S2 MolecularWeight: 1598.51939

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC5(C(=C3C4=CCSC(=O)C)NC(=O)OC)OCCO5)O)C)NOC6CC(C(C(O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)OC8C(C(C(C(O8)C)O)OC)O)I)C)O)O)C(=O)OCC9C1=CC=CC=C1C1=CC=CC=C91

Isomeric SMILES

CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]4(CC5(C(=C3C4=CCSC(=O)C)NC(=O)OC)OCCO5)O)C)NO[C@H]6C[C@@H]([C@@H]([C@H](O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC)O)I)C)O)O)C(=O)OCC9C1=CC=CC=C1C1=CC=CC=C91

InChI

InChI=1S/C73H88IN3O25S2/c1-12-77(71(85)93-33-45-43-23-18-16-21-41(43)42-22-17-19-24-44(42)45)47-34-92-51(32-50(47)87-7)100-63-58(81)56(37(3)97-69(63)99-49-25-15-13-14-20-27-72(86)35-73(94-28-29-95-73)66(75-70(84)91-11)54(49)46(72)26-30-103-40(6)78)76-102-52-31-48(79)65(39(5)96-52)104-67(83)53-36(2)55(74)61(64(90-10)60(53)88-8)101-68-59(82)62(89-9)57(80)38(4)98-68/h13-14,16-19,21-24,26,37-39,45,47-52,56-59,62-63,65,68-69,76,79-82,86H,12,28-35H2,1-11H3,(H,75,84)/b14-13-,46-26?/t37-,38+,39-,47+,48+,49+,50+,51+,52+,56-,57+,58+,59-,62-,63-,65-,68+,69+,72+/m1/s1