S-[(2R,3S,4S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-9,11-bis(oxidanyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-bromanyl-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)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-9,11-bis(oxidanyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-bromanyl-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)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-5-[(2S,5S)-5-(isopropylamino)-4-methoxy-tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 5-bromo-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3-dimethoxy-6-methyl-benzenecarbothioate CAS Name: 5-bromo-4-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-2,3-dimethoxy-6-methylbenzenecarbothioic acid S-[(2R,3S,4S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-5-[[(2S,5S)-4-methoxy-5-(propan-2-ylamino)-2-oxanyl]oxy]-2-methyl-3-oxanyl]amino]oxy-4-hydroxy-2-methyl-3-oxanyl] ester IUPAC Name: S-[(2R,3S,4S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-5-[(2S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-bromo-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-6-methylbenzenecarbothioate Traditional Name: 5-bromo-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3-dimethoxy-6-methyl-thiobenzoic acid S-[(2R,3S,4S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-12-(carbomethoxyamino)-9,11-dihydroxy-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-5-[(2S,5S)-5-(isopropylamino)-4-methoxy-tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C56H78BrN3O21S4 MolecularWeight: 1337.39002

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(C(=C2C3=CCSSSC)NC(=O)OC)O)O)OC4CC(C(CO4)NC(C)C)OC)O)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)Br)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(C[C@H](C(=C2/C3=C/CSSSC)NC(=O)OC)O)O)O[C@H]4CC([C@H](CO4)NC(C)C)OC)O)NOC5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)Br)C)O

InChI

InChI=1S/C56H78BrN3O21S4/c1-25(2)58-31-24-74-36(22-35(31)69-7)79-49-44(64)41(27(4)76-54(49)78-34-17-15-13-14-16-19-56(68)23-33(62)42(59-55(67)73-11)39(34)30(56)18-20-83-85-82-12)60-81-37-21-32(61)51(29(6)75-37)84-52(66)38-26(3)40(57)47(50(72-10)46(38)70-8)80-53-45(65)48(71-9)43(63)28(5)77-53/h13-14,18,25,27-29,31-37,41,43-45,48-49,51,53-54,58,60-65,68H,20-24H2,1-12H3,(H,59,67)/b14-13-,30-18-/t27-,28+,29-,31+,32+,33-,34+,35?,36+,37?,41-,43+,44+,45-,48-,49-,51-,53+,54+,56+/m1/s1