[5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide

C126H234N26O31S5 — CID 158710768

IUPAC[5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide
SMILESCCCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C#N)CCC(=O)NCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)C(=O)OCCOC)C(=O)OCCN(C)C)CC(CCC)(CC(C)(SC(=S)SCC)C(=O)OCCSSCC(N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(N)=O)C(=O)O
InChIInChI=1S/C126H229N26O31S5/c1-13-16-68-179-118(174)124(8,81-123(7,117(173)180-72-67-152(10)11)80-122(6,116(172)181-74-73-176-12)79-121(5,84-137)55-52-99(156)140-66-71-177-70-53-86(155)41-19-17-18-40-69-178-114-100(141-85(4)154)102(158)101(157)98(77-153)183-114)82-126(54-14-2,115(170)171)83-125(9,188-120(184)185-15-3)119(175)182-75-76-186-187-78-87(138)104(160)143-89(43-21-31-57-128)106(162)145-91(45-23-33-59-130)108(164)147-93(47-25-35-61-132)110(166)149-95(49-27-37-63-134)112(168)151-97(51-29-39-65-136)113(169)150-96(50-28-38-64-135)111(167)148-94(48-26-36-62-133)109(165)146-92(46-24-34-60-131)107(163)144-90(44-22-32-58-129)105(161)142-88(103(139)159)42-20-30-56-127/h87-98,100-102,114,127,130,133-134,136,153,157-158H,13-83,128-129,131-132,135,138H2,1-12H3,(H2,139,159)(H,140,156)(H,141,154)(H,142,161)(H,143,160)(H,144,163)(H,145,162)(H,146,165)(H,147,164)(H,148,167)(H,149,166)(H,150,169)(H,151,168)(H,170,171)/q-5/p+5/t87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98-,100+,101+,102-,114-,121?,122?,123?,124?,125?,126?/m1/s1
InChIKeyIIRMVLSZWFLUNU-MAGSSARESA-S
MW2769.74 g/mol
LogP4.07
Rot. Bonds114

About [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide

[5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide (PubChem CID 158710768) has the molecular formula C126H234N26O31S5 and a molecular weight of 2769.74 g/mol. Its IUPAC name is [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide.

Molecular Properties

Compound Name[5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide
PubChem CID158710768
Molecular FormulaC126H234N26O31S5
Molecular Weight2769.74 g/mol
Exact Mass2767.61
IUPAC Name[5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide
SMILESCCCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C#N)CCC(=O)NCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)C(=O)OCCOC)C(=O)OCCN(C)C)CC(CCC)(CC(C)(SC(=S)SCC)C(=O)OCCSSCC(N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(N)=O)C(=O)O
InChIInChI=1S/C126H229N26O31S5/c1-13-16-68-179-118(174)124(8,81-123(7,117(173)180-72-67-152(10)11)80-122(6,116(172)181-74-73-176-12)79-121(5,84-137)55-52-99(156)140-66-71-177-70-53-86(155)41-19-17-18-40-69-178-114-100(141-85(4)154)102(158)101(157)98(77-153)183-114)82-126(54-14-2,115(170)171)83-125(9,188-120(184)185-15-3)119(175)182-75-76-186-187-78-87(138)104(160)143-89(43-21-31-57-128)106(162)145-91(45-23-33-59-130)108(164)147-93(47-25-35-61-132)110(166)149-95(49-27-37-63-134)112(168)151-97(51-29-39-65-136)113(169)150-96(50-28-38-64-135)111(167)148-94(48-26-36-62-133)109(165)146-92(46-24-34-60-131)107(163)144-90(44-22-32-58-129)105(161)142-88(103(139)159)42-20-30-56-127/h87-98,100-102,114,127,130,133-134,136,153,157-158H,13-83,128-129,131-132,135,138H2,1-12H3,(H2,139,159)(H,140,156)(H,141,154)(H,142,161)(H,143,160)(H,144,163)(H,145,162)(H,146,165)(H,147,164)(H,148,167)(H,149,166)(H,150,169)(H,151,168)(H,170,171)/q-5/p+5/t87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98-,100+,101+,102-,114-,121?,122?,123?,124?,125?,126?/m1/s1
InChIKeyIIRMVLSZWFLUNU-MAGSSARESA-S
XLogP4.07
TPSA959.72 Ų
H-Bond Donors23
H-Bond Acceptors38
Rotatable Bonds114
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002769.74
LogP ≤ 54.07
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide with MolForge

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Launch Full Analysis

Related Compounds

16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-2-methyl-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethoxy]propyl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid;16-[2-[6-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-3-oxohexoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-2-methyl-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethoxy]propyl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
CID 158123000
22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane
CID 159137255
22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;bis(phosphanyl)phosphane
CID 158520474
16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
CID 158017568
22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane
CID 157260084
12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide
CID 130398399
2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165380217
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765
N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide
CID 130398387
5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane
CID 162189572
(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide
CID 161264956
6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate
CID 122548711

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide?
The IUPAC name of [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide (CID 158710768) is [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide.
What is the SMILES notation for [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide?
The canonical SMILES for [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide is CCCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(C#N)CCC(=O)NCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O)C(=O)OCCOC)C(=O)OCCN(C)C)CC(CCC)(CC(C)(SC(=S)SCC)C(=O)OCCSSCC(N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH-])C(N)=O)C(=O)O.
What is the InChIKey of [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide?
The InChIKey is IIRMVLSZWFLUNU-MAGSSARESA-S. The full InChI is InChI=1S/C126H229N26O31S5/c1-13-16-68-179-118(174)124(8,81-123(7,117(173)180-72-67-152(10)11)80-122(6,116(172)181-74-73-176-12)79-121(5,84-137)55-52-99(156)140-66-71-177-70-53-86(155)41-19-17-18-40-69-178-114-100(141-85(4)154)102(158)101(157)98(77-153)183-114)82-126(54-14-2,115(170)171)83-125(9,188-120(184)185-15-3)119(175)182-75-76-186-187-78-87(138)104(160)143-89(43-21-31-57-128)106(162)145-91(45-23-33-59-130)108(164)147-93(47-25-35-61-132)110(166)149-95(49-27-37-63-134)112(168)151-97(51-29-39-65-136)113(169)150-96(50-28-38-64-135)111(167)148-94(48-26-36-62-133)109(165)146-92(46-24-34-60-131)107(163)144-90(44-22-32-58-129)105(161)142-88(103(139)159)42-20-30-56-127/h87-98,100-102,114,127,130,133-134,136,153,157-158H,13-83,128-129,131-132,135,138H2,1-12H3,(H2,139,159)(H,140,156)(H,141,154)(H,142,161)(H,143,160)(H,144,163)(H,145,162)(H,146,165)(H,147,164)(H,148,167)(H,149,166)(H,150,169)(H,151,168)(H,170,171)/q-5/p+5/t87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98-,100+,101+,102-,114-,121?,122?,123?,124?,125?,126?/m1/s1.
What are the key properties of [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide?
[5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide has a molecular weight of 2769.74 g/mol, XLogP of 4.07, 114 rotatable bonds, 23 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[3-[2-[15-[2-[9-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethylamino]-6-butoxycarbonyl-4-carboxy-12-cyano-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-10-(2-methoxyethoxycarbonyl)-2,6,8,10,12-pentamethyl-15-oxo-4-propylpentadecanoyl]oxyethyldisulfanyl]-2-aminopropanoyl]amino]-6-azaniumylhexanoyl]amino]-6-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-6-azanidyl-1-oxohexan-2-yl)amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azanidyl-1-oxohexan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-6-oxohexyl]azanide is sourced from PubChem (CID 158710768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).