sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide

C191H284N33NaO87 — CID 161386290

About sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide

sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide (PubChem CID 161386290) has the molecular formula C191H284N33NaO87 and a molecular weight of 4457.51 g/mol. Its IUPAC name is sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide
• PubChem CID: 161386290
• Molecular Formula: C191H284N33NaO87
• Molecular Weight: 4457.51 g/mol
• Exact Mass: 4454.87
• IUPAC Name: sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide
• SMILES: C.CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)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(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=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@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(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C.[Na+].[OH-]
• InChI: InChI=1S/C137H199N23O61.C53H80N10O25.CH4.Na.H2O/c1-59(2)101(155-98(180)51-142-119(186)87(48-83-50-140-58-143-83)152-120(187)84(41-42-99(181)182)150-121(188)86(47-82-35-26-25-27-36-82)149-97(179)40-28-34-61(4)162)126(193)157-103(65(8)205-134-106(148-68(11)165)114(109(207-74(17)171)94(217-134)55-200-70(13)167)221-136-118(214-81(24)178)116(212-79(22)176)111(209-76(19)173)96(219-136)57-202-72(15)169)128(195)154-89(52-161)123(190)144-63(6)130(197)159-45-31-39-91(159)125(192)153-88(49-100(183)184)122(189)156-102(127(194)151-85(37-29-43-141-137(138)139)131(198)160-46-32-38-90(160)124(191)145-62(5)129(196)158-44-30-33-60(158)3)64(7)204-133-104(146-66(9)163)112(220-135-117(213-80(23)177)115(211-78(21)175)110(208-75(18)172)95(218-135)56-201-71(14)168)107(185)92(215-133)53-203-132-105(147-67(10)164)113(210-77(20)174)108(206-73(16)170)93(216-132)54-199-69(12)166;1-22(46(54)74)56-48(76)34-14-12-16-62(34)51(79)35-15-13-17-63(35)50(78)23(2)57-49(77)39(61-47(75)33(19-64)60-38(73)18-55-25(4)65)24(3)82-52-41(59-27(6)67)45(43(84-31(10)71)37(86-52)21-81-29(8)69)88-53-40(58-26(5)66)44(85-32(11)72)42(83-30(9)70)36(87-53)20-80-28(7)68;;;/h25-27,35-36,50,58-60,62-65,84-96,101-118,132-136,161,185H,28-34,37-49,51-57H2,1-24H3,(H,140,143)(H,142,186)(H,144,190)(H,145,191)(H,146,163)(H,147,164)(H,148,165)(H,149,179)(H,150,188)(H,151,194)(H,152,187)(H,153,192)(H,154,195)(H,155,180)(H,156,189)(H,157,193)(H,181,182)(H,183,184)(H4,138,139,141);22-24,33-37,39-45,52-53,64H,12-21H2,1-11H3,(H2,54,74)(H,55,65)(H,56,76)(H,57,77)(H,58,66)(H,59,67)(H,60,73)(H,61,75);1H4;;1H2/q;;;+1;/p-1/t60?,62?,63?,64?,65?,84?,85?,86?,87?,88?,89?,90?,91?,92-,93-,94-,95-,96-,101?,102?,103?,104?,105?,106?,107-,108+,109+,110-,111-,112?,113?,114?,115?,116?,117?,118?,132+,133-,134-,135-,136-;22?,23?,24?,33?,34?,35?,36?,37?,39?,40-,41-,42+,43-,44?,45?,52-,53-;;;/m00.../s1
• InChIKey: VSJVPGQQRXIICA-VTKGAAMTSA-M
• XLogP: -18.38
• TPSA: 1660.40 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 87
• Rotatable Bonds: 105
• Heavy Atoms: 312
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4457.51
LogP ≤ 5	-18.38
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	87

Frequently Asked Questions

What is the IUPAC name of sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?

The IUPAC name of sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide (CID 161386290) is sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide.

What is the SMILES notation for sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?

The canonical SMILES for sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide is C.CC(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(N)=O)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(\N)NCCCC(NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCCC(C)=O)C(C)C)C(C)O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=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@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(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C.[Na+].[OH-].

What is the InChIKey of sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?

The InChIKey is VSJVPGQQRXIICA-VTKGAAMTSA-M. The full InChI is InChI=1S/C137H199N23O61.C53H80N10O25.CH4.Na.H2O/c1-59(2)101(155-98(180)51-142-119(186)87(48-83-50-140-58-143-83)152-120(187)84(41-42-99(181)182)150-121(188)86(47-82-35-26-25-27-36-82)149-97(179)40-28-34-61(4)162)126(193)157-103(65(8)205-134-106(148-68(11)165)114(109(207-74(17)171)94(217-134)55-200-70(13)167)221-136-118(214-81(24)178)116(212-79(22)176)111(209-76(19)173)96(219-136)57-202-72(15)169)128(195)154-89(52-161)123(190)144-63(6)130(197)159-45-31-39-91(159)125(192)153-88(49-100(183)184)122(189)156-102(127(194)151-85(37-29-43-141-137(138)139)131(198)160-46-32-38-90(160)124(191)145-62(5)129(196)158-44-30-33-60(158)3)64(7)204-133-104(146-66(9)163)112(220-135-117(213-80(23)177)115(211-78(21)175)110(208-75(18)172)95(218-135)56-201-71(14)168)107(185)92(215-133)53-203-132-105(147-67(10)164)113(210-77(20)174)108(206-73(16)170)93(216-132)54-199-69(12)166;1-22(46(54)74)56-48(76)34-14-12-16-62(34)51(79)35-15-13-17-63(35)50(78)23(2)57-49(77)39(61-47(75)33(19-64)60-38(73)18-55-25(4)65)24(3)82-52-41(59-27(6)67)45(43(84-31(10)71)37(86-52)21-81-29(8)69)88-53-40(58-26(5)66)44(85-32(11)72)42(83-30(9)70)36(87-53)20-80-28(7)68;;;/h25-27,35-36,50,58-60,62-65,84-96,101-118,132-136,161,185H,28-34,37-49,51-57H2,1-24H3,(H,140,143)(H,142,186)(H,144,190)(H,145,191)(H,146,163)(H,147,164)(H,148,165)(H,149,179)(H,150,188)(H,151,194)(H,152,187)(H,153,192)(H,154,195)(H,155,180)(H,156,189)(H,157,193)(H,181,182)(H,183,184)(H4,138,139,141);22-24,33-37,39-45,52-53,64H,12-21H2,1-11H3,(H2,54,74)(H,55,65)(H,56,76)(H,57,77)(H,58,66)(H,59,67)(H,60,73)(H,61,75);1H4;;1H2/q;;;+1;/p-1/t60?,62?,63?,64?,65?,84?,85?,86?,87?,88?,89?,90?,91?,92-,93-,94-,95-,96-,101?,102?,103?,104?,105?,106?,107-,108+,109+,110-,111-,112?,113?,114?,115?,116?,117?,118?,132+,133-,134-,135-,136-;22?,23?,24?,33?,34?,35?,36?,37?,39?,40-,41-,42+,43-,44?,45?,52-,53-;;;/m00.../s1.

What are the key properties of sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide?

sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide has a molecular weight of 4457.51 g/mol, XLogP of -18.38, 105 rotatable bonds, 32 hydrogen bond donors, and 87 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(3S,5S,6R)-5-acetamido-6-[(2S,3S,5R)-3-acetamido-2-[3-[[2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoyl]amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate;5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[1-[[3-[(2S,5R,6S)-3-acetamido-6-[[(2R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[5-carbamimidamido-1-[2-[[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[(2S,5S,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-(5-oxohexanoylamino)-3-phenylpropanoyl]amino]pentanoic acid;methane;hydroxide is sourced from PubChem (CID 161386290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).