2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate

C83H153N9O31P2 — CID 154995355

IUPAC2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate
SMILESCC(=O)NC1C(OCCCCCC(=O)NCCCCCC(=O)N(CCO)CCOP(=O)(O)OCN(CCOP(=O)(O)OCN(CCOC2CCCC(C(C)C)CC2)C(=O)CCCCCNC(=O)CCCCCOC2CC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC2CC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O
InChIInChI=1S/C83H153N9O31P2/c1-57(2)61-25-24-26-65(34-33-61)116-46-39-91(73(104)31-16-7-19-36-85-70(101)28-13-10-22-44-118-67-50-63(53-95)79(107)82(110)76(67)88-59(4)98)55-122-125(114,115)121-48-41-92(74(105)32-17-8-20-37-86-71(102)29-14-11-23-45-119-68-51-64(54-96)80(108)83(111)77(68)89-60(5)99)56-123-124(112,113)120-47-40-90(38-42-93)72(103)30-15-6-18-35-84-69(100)27-12-9-21-43-117-66-49-62(52-94)78(106)81(109)75(66)87-58(3)97/h57,61-68,75-83,93-96,106-111H,6-56H2,1-5H3,(H,84,100)(H,85,101)(H,86,102)(H,87,97)(H,88,98)(H,89,99)(H,112,113)(H,114,115)
InChIKeyWIHVUCKPRDUEOI-UHFFFAOYSA-N
MW1835.12 g/mol
LogP1.85
Rot. Bonds66

About 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate

2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate (PubChem CID 154995355) has the molecular formula C83H153N9O31P2 and a molecular weight of 1835.12 g/mol. Its IUPAC name is 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate.

Molecular Properties

Compound Name2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate
PubChem CID154995355
Molecular FormulaC83H153N9O31P2
Molecular Weight1835.12 g/mol
Exact Mass1834.01
IUPAC Name2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate
SMILESCC(=O)NC1C(OCCCCCC(=O)NCCCCCC(=O)N(CCO)CCOP(=O)(O)OCN(CCOP(=O)(O)OCN(CCOC2CCCC(C(C)C)CC2)C(=O)CCCCCNC(=O)CCCCCOC2CC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC2CC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O
InChIInChI=1S/C83H153N9O31P2/c1-57(2)61-25-24-26-65(34-33-61)116-46-39-91(73(104)31-16-7-19-36-85-70(101)28-13-10-22-44-118-67-50-63(53-95)79(107)82(110)76(67)88-59(4)98)55-122-125(114,115)121-48-41-92(74(105)32-17-8-20-37-86-71(102)29-14-11-23-45-119-68-51-64(54-96)80(108)83(111)77(68)89-60(5)99)56-123-124(112,113)120-47-40-90(38-42-93)72(103)30-15-6-18-35-84-69(100)27-12-9-21-43-117-66-49-62(52-94)78(106)81(109)75(66)87-58(3)97/h57,61-68,75-83,93-96,106-111H,6-56H2,1-5H3,(H,84,100)(H,85,101)(H,86,102)(H,87,97)(H,88,98)(H,89,99)(H,112,113)(H,114,115)
InChIKeyWIHVUCKPRDUEOI-UHFFFAOYSA-N
XLogP1.85
TPSA586.27 Ų
H-Bond Donors18
H-Bond Acceptors29
Rotatable Bonds66
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.12
LogP ≤ 51.85
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate with MolForge

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Related Compounds

2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-(4-cyclopentylcycloheptyl)oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate
CID 134387215
2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-methoxyethyl)amino]ethyl hydrogen phosphate;2-methylpropane
CID 165024536
[10-[3-[[9-[(1R,2S,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-oxononyl]-[5-[(1R,2S,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoyl]amino]propyl-[3-[5-[(1R,2S,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]propyl]amino]-2-hydroxy-5,10-dioxodecoxy]-methylphosphinic acid;[3-[2-[5-[(1R,2S,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoyl-[2-[5-[(1R,2S,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]ethyl]amino]ethyl-[2-[5-[(1R,2S,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxypentanoylamino]ethyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid
CID 167700066
2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate
CID 155031038
2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-[2-[2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxotridecanoyl]-(2-methoxyethyl)amino]ethyl hydrogen phosphate;ethane;2-methylpropane
CID 159948955
[3-[3-[7-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoyl-[3-[7-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoylamino]propyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoylamino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]propyl]amino]propyl-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl-[3-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]propyl]amino]propyl-[3-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid
CID 163677904
6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide
CID 129148670
[3-[4-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl-[3-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]propyl]amino]butyl-[3-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[4-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl]amino]butyl-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid
CID 161417051
8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoyl-[4-[3-[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]butyl]amino]propyl]octanamide
CID 158213014
7-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[7-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoyl-[3-[3-[7-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]propyl]amino]propyl]heptanamide;6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl-[3-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]propyl]amino]propyl]hexanamide;9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl-[3-[3-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoylamino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]propyl]amino]propyl]nonanamide;12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]propyl]amino]propyl]-8-oxododecanamide
CID 162038203
[3-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]propyl-[3-[[12-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxododecanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;[3-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]propyl-[3-[[8-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctanoyl]amino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid
CID 159266967
12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate
CID 170151393

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate?
The IUPAC name of 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate (CID 154995355) is 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate.
What is the SMILES notation for 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate?
The canonical SMILES for 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate is CC(=O)NC1C(OCCCCCC(=O)NCCCCCC(=O)N(CCO)CCOP(=O)(O)OCN(CCOP(=O)(O)OCN(CCOC2CCCC(C(C)C)CC2)C(=O)CCCCCNC(=O)CCCCCOC2CC(CO)C(O)C(O)C2NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC2CC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O.
What is the InChIKey of 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate?
The InChIKey is WIHVUCKPRDUEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H153N9O31P2/c1-57(2)61-25-24-26-65(34-33-61)116-46-39-91(73(104)31-16-7-19-36-85-70(101)28-13-10-22-44-118-67-50-63(53-95)79(107)82(110)76(67)88-59(4)98)55-122-125(114,115)121-48-41-92(74(105)32-17-8-20-37-86-71(102)29-14-11-23-45-119-68-51-64(54-96)80(108)83(111)77(68)89-60(5)99)56-123-124(112,113)120-47-40-90(38-42-93)72(103)30-15-6-18-35-84-69(100)27-12-9-21-43-117-66-49-62(52-94)78(106)81(109)75(66)87-58(3)97/h57,61-68,75-83,93-96,106-111H,6-56H2,1-5H3,(H,84,100)(H,85,101)(H,86,102)(H,87,97)(H,88,98)(H,89,99)(H,112,113)(H,114,115).
What are the key properties of 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate?
2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate has a molecular weight of 1835.12 g/mol, XLogP of 1.85, 66 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[[2-[6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethoxy-hydroxyphosphoryl]oxymethyl]amino]ethyl [6-[6-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanoylamino]hexanoyl-[2-(4-propan-2-ylcycloheptyl)oxyethyl]amino]methyl hydrogen phosphate is sourced from PubChem (CID 154995355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).