[(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C189H270N32O66 — CID 91297909

About [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 91297909) has the molecular formula C189H270N32O66 and a molecular weight of 4046.40 g/mol. Its IUPAC name is [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 91297909
• Molecular Formula: C189H270N32O66
• Molecular Weight: 4046.40 g/mol
• Exact Mass: 4043.88
• IUPAC Name: [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CCC(NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC)C(C)O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2NC(C)=O)[C@@H]1NC(C)=O.[H]/N=C(\NC)NCCCC(NC(=O)C(NC(=O)C(CC(C)=O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(CCC(C)=O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)[C@H](O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O)C(C)O)C(=O)N1CCCC1C(C)=O
• InChI: InChI=1S/C127H174N20O41.C62H96N12O25/c1-21-87(113(166)133-69(7)121(174)147-55-37-49-94(147)117(170)141-90(56-68(6)150)116(169)143-101(71(9)152)119(172)139-89(47-35-53-130-126(128)129-20)122(175)146-54-36-48-93(146)70(8)151)137-120(173)102(72(10)179-124-103(134-73(11)153)108(188-125-111(184-81(19)161)110(183-80(18)160)107(181-78(16)158)97(187-125)63-177-76(14)156)105(164)95(185-124)61-178-123-104(135-74(12)154)109(182-79(17)159)106(180-77(15)157)96(186-123)62-176-75(13)155)144-118(171)100(65(2)3)142-99(163)59-131-112(165)92(58-86-60-145(64-132-86)127(83-41-28-23-29-42-83,84-43-30-24-31-44-84)85-45-32-25-33-46-85)140-114(167)88(52-51-67(5)149)138-115(168)91(57-82-39-26-22-27-40-82)136-98(162)50-34-38-66(4)148;1-15-39(70-45(82)25-65-55(85)40-19-16-22-72(40)58(88)29(3)63-13)54(84)71-46(57(87)67-30(4)59(89)74-24-18-21-42(74)60(90)73-23-17-20-41(73)56(86)66-28(2)53(83)64-14)31(5)93-61-48(69-33(7)76)52(50(95-37(11)80)44(97-61)27-92-35(9)78)99-62-47(68-32(6)75)51(96-38(12)81)49(94-36(10)79)43(98-62)26-91-34(8)77/h22-33,39-46,60,64-65,69,71-72,87-97,100-111,123-125,152,164H,21,34-38,47-59,61-63H2,1-20H3,(H,131,165)(H,133,166)(H,134,153)(H,135,154)(H,136,162)(H,137,173)(H,138,168)(H,139,172)(H,140,167)(H,141,170)(H,142,163)(H,143,169)(H,144,171)(H3,128,129,130);28-31,39-44,46-52,61-63H,15-27H2,1-14H3,(H,64,83)(H,65,85)(H,66,86)(H,67,87)(H,68,75)(H,69,76)(H,70,82)(H,71,84)/t69?,71?,72?,87?,88?,89?,90?,91?,92?,93?,94?,95-,96-,97-,100?,101?,102?,103?,104?,105-,106+,107-,108?,109?,110?,111?,123+,124-,125-;28?,29?,30?,31?,39?,40?,41?,42?,43?,44?,46?,47-,48-,49+,50-,51?,52?,61-,62-/m00/s1
• InChIKey: QWWVGZSVDDTGFN-UUIIOUDBSA-N
• XLogP: -6.73
• TPSA: 1307.05 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 70
• Rotatable Bonds: 97
• Heavy Atoms: 287
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4046.40
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 91297909) is [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CCC(NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC)C(C)O[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2NC(C)=O)[C@@H]1NC(C)=O.[H]/N=C(\NC)NCCCC(NC(=O)C(NC(=O)C(CC(C)=O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C(CCC(C)=O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2NC(C)=O)[C@H](O)C(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O)C(C)O)C(=O)N1CCCC1C(C)=O.

What is the InChIKey of [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is QWWVGZSVDDTGFN-UUIIOUDBSA-N. The full InChI is InChI=1S/C127H174N20O41.C62H96N12O25/c1-21-87(113(166)133-69(7)121(174)147-55-37-49-94(147)117(170)141-90(56-68(6)150)116(169)143-101(71(9)152)119(172)139-89(47-35-53-130-126(128)129-20)122(175)146-54-36-48-93(146)70(8)151)137-120(173)102(72(10)179-124-103(134-73(11)153)108(188-125-111(184-81(19)161)110(183-80(18)160)107(181-78(16)158)97(187-125)63-177-76(14)156)105(164)95(185-124)61-178-123-104(135-74(12)154)109(182-79(17)159)106(180-77(15)157)96(186-123)62-176-75(13)155)144-118(171)100(65(2)3)142-99(163)59-131-112(165)92(58-86-60-145(64-132-86)127(83-41-28-23-29-42-83,84-43-30-24-31-44-84)85-45-32-25-33-46-85)140-114(167)88(52-51-67(5)149)138-115(168)91(57-82-39-26-22-27-40-82)136-98(162)50-34-38-66(4)148;1-15-39(70-45(82)25-65-55(85)40-19-16-22-72(40)58(88)29(3)63-13)54(84)71-46(57(87)67-30(4)59(89)74-24-18-21-42(74)60(90)73-23-17-20-41(73)56(86)66-28(2)53(83)64-14)31(5)93-61-48(69-33(7)76)52(50(95-37(11)80)44(97-61)27-92-35(9)78)99-62-47(68-32(6)75)51(96-38(12)81)49(94-36(10)79)43(98-62)26-91-34(8)77/h22-33,39-46,60,64-65,69,71-72,87-97,100-111,123-125,152,164H,21,34-38,47-59,61-63H2,1-20H3,(H,131,165)(H,133,166)(H,134,153)(H,135,154)(H,136,162)(H,137,173)(H,138,168)(H,139,172)(H,140,167)(H,141,170)(H,142,163)(H,143,169)(H,144,171)(H3,128,129,130);28-31,39-44,46-52,61-63H,15-27H2,1-14H3,(H,64,83)(H,65,85)(H,66,86)(H,67,87)(H,68,75)(H,69,76)(H,70,82)(H,71,84)/t69?,71?,72?,87?,88?,89?,90?,91?,92?,93?,94?,95-,96-,97-,100?,101?,102?,103?,104?,105-,106+,107-,108?,109?,110?,111?,123+,124-,125-;28?,29?,30?,31?,39?,40?,41?,42?,43?,44?,46?,47-,48-,49+,50-,51?,52?,61-,62-/m00/s1.

What are the key properties of [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 4046.40 g/mol, XLogP of -6.73, 97 rotatable bonds, 27 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R)-5-acetamido-6-[(3R,5S,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[4-[[1-[2-[2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-[2-[[2-[[1-[2-(methylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoylamino]-4-oxobutan-2-yl]oxyoxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;[(2S,3S,6R)-5-acetamido-6-[[(2S,3R,6S)-5-acetamido-6-[4-[[1-[[1-[2-[[1-[[1-[[1-(2-acetylpyrrolidin-1-yl)-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-[[3-methyl-2-[[2-[[2-[[5-oxo-2-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-4-oxobutan-2-yl]oxy-3-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91297909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).