(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-3-(ethanethioylamino)oxan-2-yl]oxy-1-[[2-[(2S)-2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylide

Systemtic Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-3-(ethanethioylamino)oxan-2-yl]oxy-1-[[2-[(2S)-2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylide Openeye Name: (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S,2R)-2-[(2S,3R,4R,5R,6R)-5-acetoxy-6-(acetoxymethyl)-4-[(2S,3R,4R,5R,6R)-4,5-diacetoxy-6-(acetoxymethyl)-3-(ethanethioylamino)tetrahydropyran-2-yl]oxy-3-(ethanethioylamino)tetrahydropyran-2-yl]oxy-1-[[2-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]-2-[(2S,3R,4R,5R,6R)-4,5-diacetoxy-6-(acetoxymethyl)-3-(ethanethioylamino)tetrahydropyran-2-yl]oxy-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl CAS Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-3-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1-sulfanylideneethylamino)-2-oxanyl]oxy]-3-(1-sulfanylideneethylamino)-2-oxanyl]oxy]-1-[[2-[(2S)-2-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-3-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1-sulfanylideneethylamino)-2-oxanyl]oxy]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]ami IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-3-(ethanethioylamino)oxan-2-yl]oxy-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5 Traditional Name: (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S,2R)-2-[(2S,3R,4R,5R,6R)-5-acetoxy-6-(acetoxymethyl)-4-[(2S,3R,4R,5R,6R)-4,5-diacetoxy-6-(acetoxymethyl)-3-(thioacetylamino)tetrahydropyran-2-yl]oxy-3-(thioacetylamino)tetrahydropyran-2-yl]oxy-1-[[2-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]propyl]carbamoyl]-2-[(2S,3R,4R,5R,6R)-4,5-diacetoxy-6-(acetoxymethyl)-3-(thioacetylamino)tetrahydropyran-2-yl]oxy-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]amino] Formula: C73H110N12O33S3 MolecularWeight: 1779.9101

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=S)C)C(=O)NC(C(C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=S)C)NC(=S)C)C(=O)NCC(=O)N4CCCC4C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=S)C)NC(=S)C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)NCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)NC(=S)C

InChI

InChI=1S/C73H110N12O33S3/c1-29(2)23-46(82-66(100)45(78-33(6)86)20-21-53(97)98)67(101)77-30(3)65(99)83-55(32(5)109-71-56(79-34(7)119)62(113-43(16)93)59(110-40(13)90)48(115-71)26-105-37(10)87)70(104)84-54(69(103)76-25-52(96)85-22-18-19-47(85)68(102)75-24-51(74)95)31(4)108-72-58(81-36(9)121)64(61(112-42(15)92)50(116-72)28-107-39(12)89)118-73-57(80-35(8)120)63(114-44(17)94)60(111-41(14)91)49(117-73)27-106-38(11)88/h29-32,45-50,54-64,71-73H,18-28H2,1-17H3,(H2,74,95)(H,75,102)(H,76,103)(H,77,101)(H,78,86)(H,79,119)(H,80,120)(H,81,121)(H,82,100)(H,83,99)(H,84,104)(H,97,98)/t30-,31+,32+,45-,46-,47-,48+,49+,50+,54-,55-,56+,57+,58+,59-,60-,61-,62+,63+,64+,71-,72-,73+/m0/s1