(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[6-[[6-[4-[3-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxyethylamino]-2-oxidanylidene-ethyl]sulfanyl-2,5-bis(oxidanyliden

Systemtic Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[6-[[6-[4-[3-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxyethylamino]-2-oxidanylidene-ethyl]sulfanyl-2,5-bis(oxidanyliden Openeye Name: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-[[6-[[5-[4-[3-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethylamino]-2-oxo-eth CAS Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[6-[[6-[[4-[3-[[2-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[[(2S,3R,4S,5S,6S)-4-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]ethylamino]-2-oxoethyl]thio]-2,5-dioxo-1-pyrrolidinyl]-1-oxobutyl]a IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[6-[[6-[4-[3-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoylamino]-1-amino Traditional Name: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-[[6-[[5-[4-[3-[[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methylol-tetrahydropyran-2-yl]oxyethylamino]-2-keto-ethyl]thio]-2 Formula: C121H201N23O43S MolecularWeight: 2698.08394

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)C)OC5C(C(OC(C5O)CO)OCCNC(=O)CSC6CC(=O)N(C6=O)CCCC(=O)NCCCCC(C(=O)N)NC(=O)CCCCCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC9CCCCC9)NC(=O)C(CCCCN)NC(=O)C(C)N)NC(=O)C)O)C)O)O)O)O)O

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)OCCNC(=O)CSC6CC(=O)N(C6=O)CCCC(=O)NCCCCC(C(=O)N)NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC9CCCCC9)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)N)NC(=O)C)O)C)O)O)O)O)O

InChI

InChI=1S/C121H201N23O43S/c1-55(2)47-75(141-115(176)86(63(11)147)143-113(174)77(49-69-51-129-71-34-22-21-33-70(69)71)139-108(169)62(10)132-107(168)61(9)134-114(175)85(56(3)4)142-112(173)76(48-68-31-18-16-19-32-68)140-110(171)74(37-24-27-41-123)137-103(164)57(5)124)111(172)138-73(36-23-26-40-122)109(170)133-60(8)106(167)131-59(7)105(166)130-58(6)104(165)128-43-28-17-20-38-82(150)136-72(102(125)163)35-25-29-42-126-81(149)39-30-45-144-84(152)50-80(116(144)177)188-54-83(151)127-44-46-178-117-87(135-67(15)148)99(91(156)79(53-146)182-117)185-120-97(162)100(98(66(14)181-120)184-119-96(161)93(158)90(155)78(52-145)183-119)186-121-101(94(159)89(154)65(13)180-121)187-118-95(160)92(157)88(153)64(12)179-118/h21-22,33-34,51,55-66,68,72-80,85-101,117-121,129,145-147,153-162H,16-20,23-32,35-50,52-54,122-124H2,1-15H3,(H2,125,163)(H,126,149)(H,127,151)(H,128,165)(H,130,166)(H,131,167)(H,132,168)(H,133,170)(H,134,175)(H,135,148)(H,136,150)(H,137,164)(H,138,172)(H,139,169)(H,140,171)(H,141,176)(H,142,173)(