S-[(2R,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,11R,13E)-13-(2-ethanoylsulfanylethylidene)-12-(methoxycarbonylamino)-9,11-bis(oxidanyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-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,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate

Systemtic Name: S-[(2R,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,11R,13E)-13-(2-ethanoylsulfanylethylidene)-12-(methoxycarbonylamino)-9,11-bis(oxidanyl)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-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,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate Openeye Name: S-[(2R,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,11R,13E)-13-(2-acetylsulfanylethylidene)-9,11-dihydroxy-12-(methoxycarbonylamino)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-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,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate CAS Name: 4-[[(2S,3R,4R,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid S-[(2R,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,11R,13E)-13-[2-(acetylthio)ethylidene]-9,11-dihydroxy-12-(methoxycarbonylamino)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[[(2S,4S,5S)-5-(ethylamino)-4-methoxy-2-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]amino]oxy-4-hydroxy-2-methyl-3-oxanyl] ester IUPAC Name: S-[(2R,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,11R,13E)-13-(2-acetylsulfanylethylidene)-9,11-dihydroxy-12-(methoxycarbonylamino)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate Traditional Name: 4-[(2S,3R,4R,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid S-[(2R,4S,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,5Z,11R,13E)-13-[2-(acetylthio)ethylidene]-12-(carbomethoxyamino)-9,11-dihydroxy-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C56H76IN3O22S2 MolecularWeight: 1334.24401

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(C(=C3C4=CCSC(=O)C)NC(=O)OC)O)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O

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#CC\4(C[C@H](C(=C3/C4=C\CSC(=O)C)NC(=O)OC)O)O)C)NO[C@H]5C[C@@H](C([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H](C([C@@H](O7)C)O)OC)O)I)C)O)O

InChI

InChI=1S/C56H76IN3O22S2/c1-12-58-31-24-75-36(22-35(31)70-7)80-49-44(65)41(26(3)77-54(49)79-34-17-15-13-14-16-19-56(69)23-33(63)42(59-55(68)74-11)39(34)30(56)18-20-83-29(6)61)60-82-37-21-32(62)51(28(5)76-37)84-52(67)38-25(2)40(57)47(50(73-10)46(38)71-8)81-53-45(66)48(72-9)43(64)27(4)78-53/h13-14,18,26-28,31-37,41,43-45,48-49,51,53-54,58,60,62-66,69H,12,20-24H2,1-11H3,(H,59,68)/b14-13-,30-18+/t26-,27+,28-,31+,32+,33-,34+,35+,36+,37+,41-,43?,44+,45-,48-,49-,51?,53+,54+,56?/m1/s1