S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,13E)-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-9-oxidanyl-11-oxidanylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-benzenecarbothioate

Systemtic Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,13E)-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-9-oxidanyl-11-oxidanylidene-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-benzenecarbothioate Openeye Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzenecarbothioate CAS Name: 5-iodo-2,3-dimethoxy-6-methyl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]benzenecarbothioic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzenecarbothioate Traditional Name: 5-iodo-2,3-dimethoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-thiobenzoic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,13E)-12-(carbomethoxyamino)-9-hydroxy-11-keto-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C46H57IN2O19S4 MolecularWeight: 1197.11125

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NOC4CC(C(C(O4)C)SC(=O)C5=C(C(=C(C(=C5OC)OC)OC6C(C(C(C(O6)C)O)O)O)I)C)O

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O)O)O)NO[C@H]4C[C@@H]([C@@H]([C@H](O4)C)SC(=O)C5=C(C(=C(C(=C5OC)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)I)C)O

InChI

InChI=1S/C46H57IN2O19S4/c1-19-28(38(60-5)40(61-6)39(30(19)47)67-44-37(56)35(54)33(52)21(3)65-44)42(57)71-41-22(4)63-27(17-24(41)50)68-49-31-20(2)64-43(36(55)34(31)53)66-26-13-11-9-10-12-15-46(59)18-25(51)32(48-45(58)62-7)29(26)23(46)14-16-70-72-69-8/h9-10,14,20-22,24,26-27,31,33-37,41,43-44,49-50,52-56,59H,16-18H2,1-8H3,(H,48,58)/b10-9-,23-14+/t20-,21+,22-,24+,26+,27+,31-,33+,34+,35-,36-,37-,41-,43+,44+,46+/m1/s1