[(2S,3S,4S,6S)-6-[[(2S,5Z,9R,10S,13E)-12-(methoxycarbonylamino)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-6-methyl-5-[[(2S,4S,5S,6R)-6-methyl-5-methylsulfanyl-4-oxidanyl-oxan-2-yl]oxyamino]-4-oxidanyl-oxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-9-oxidanyl-11-oxidanylidene-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate

Systemtic Name: [(2S,3S,4S,6S)-6-[[(2S,5Z,9R,10S,13E)-12-(methoxycarbonylamino)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-6-methyl-5-[[(2S,4S,5S,6R)-6-methyl-5-methylsulfanyl-4-oxidanyl-oxan-2-yl]oxyamino]-4-oxidanyl-oxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-9-oxidanyl-11-oxidanylidene-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate Openeye Name: [(2S,3S,4S,6S)-4-hydroxy-6-[[(2S,5Z,9R,10S,13E)-9-hydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyl-tetrahydropyran-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(methylamino)tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate CAS Name: 4,5-dimethoxy-2-[(2-methoxy-1-oxoprop-2-enyl)amino]benzoic acid [(2S,3S,4S,6S)-4-hydroxy-6-[[(2S,5Z,9R,10S,13E)-9-hydroxy-2-[[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylthio)-2-oxanyl]oxyamino]-3-[[(2S,4S,5S)-4-methoxy-5-(methylamino)-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-3-oxanyl] ester IUPAC Name: [(2S,3S,4S,6S)-4-hydroxy-6-[[(2S,5Z,9R,10S,13E)-9-hydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate Traditional Name: 4,5-dimethoxy-2-[(2-methoxyacryloyl)amino]benzoic acid [(2S,3S,4S,6S)-6-[[(2S,5Z,9R,10S,13E)-12-(carbomethoxyamino)-9-hydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-(methylthio)tetrahydropyran-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(methylamino)tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-11-keto-13-[2-(methyltrisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C57H76N4O22S4 MolecularWeight: 1297.48694

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C#CC=CC#CC3(C(C(=O)C(=C2C3=CCSSSC)NC(=O)OC)OC4CC(C(C(O4)C)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O)OC6CC(C(CO6)NC)OC)O)NOC7CC(C(C(O7)C)SC)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([C@@H](C(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O)O[C@H]6C[C@@H]([C@H](CO6)NC)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O

InChI

InChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18+/t27-,28+,29-,34+,35+,36+,37+,38+,41+,42+,43+,45-,47+,49-,50-,51-,52-,55+,57-/m1/s1