[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

C115H207N13O47P2 — CID 167700066

IUPAC[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
SMILESCC(=O)N[C@H]1C(O)C(O)C(CO)C[C@H]1OCCCCC(=O)N(CCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)CCN(CCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(=O)C(O)COP(C)(=O)O.CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)C[C@H]1OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(=O)CCCCC(=O)CCC(O)COP(C)(=O)O)C(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O
InChIInChI=1S/C63H113N6O24P.C52H94N7O23P/c1-40(73)65-55-49(33-43(36-70)58(82)61(55)85)90-30-12-8-19-46(76)18-7-11-26-68(54(81)22-10-14-32-92-51-35-45(38-72)60(84)63(87)57(51)67-42(3)75)28-16-29-69(53(80)21-6-5-17-47(77)23-24-48(78)39-93-94(4,88)89)27-15-25-64-52(79)20-9-13-31-91-50-34-44(37-71)59(83)62(86)56(50)66-41(2)74;1-30(63)55-43-37(23-33(26-60)46(70)49(43)73)79-20-8-5-11-40(67)53-14-16-58(42(69)13-7-10-22-81-39-25-35(28-62)48(72)51(75)45(39)57-32(3)65)18-19-59(52(76)36(66)29-82-83(4,77)78)17-15-54-41(68)12-6-9-21-80-38-24-34(27-61)47(71)50(74)44(38)56-31(2)64/h43-45,48-51,55-63,70-72,78,82-87H,5-39H2,1-4H3,(H,64,79)(H,65,73)(H,66,74)(H,67,75)(H,88,89);33-39,43-51,60-62,66,70-75H,5-29H2,1-4H3,(H,53,67)(H,54,68)(H,55,63)(H,56,64)(H,57,65)(H,77,78)/t43?,44?,45?,48?,49-,50-,51-,55-,56-,57-,58+,59+,60+,61?,62?,63?;33?,34?,35?,36?,37-,38-,39-,43-,44-,45-,46+,47+,48?,49?,50?,51?/m11/s1
InChIKeyYFYMRRIXDWSGBI-MKSCCXOFSA-N
MW2585.91 g/mol
LogP-6.78
Rot. Bonds85

About [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

[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 (PubChem CID 167700066) has the molecular formula C115H207N13O47P2 and a molecular weight of 2585.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167700066
Molecular FormulaC115H207N13O47P2
Molecular Weight2585.91 g/mol
Exact Mass2584.37
IUPAC Name[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
SMILESCC(=O)N[C@H]1C(O)C(O)C(CO)C[C@H]1OCCCCC(=O)N(CCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)CCN(CCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(=O)C(O)COP(C)(=O)O.CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)C[C@H]1OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(=O)CCCCC(=O)CCC(O)COP(C)(=O)O)C(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O
InChIInChI=1S/C63H113N6O24P.C52H94N7O23P/c1-40(73)65-55-49(33-43(36-70)58(82)61(55)85)90-30-12-8-19-46(76)18-7-11-26-68(54(81)22-10-14-32-92-51-35-45(38-72)60(84)63(87)57(51)67-42(3)75)28-16-29-69(53(80)21-6-5-17-47(77)23-24-48(78)39-93-94(4,88)89)27-15-25-64-52(79)20-9-13-31-91-50-34-44(37-71)59(83)62(86)56(50)66-41(2)74;1-30(63)55-43-37(23-33(26-60)46(70)49(43)73)79-20-8-5-11-40(67)53-14-16-58(42(69)13-7-10-22-81-39-25-35(28-62)48(72)51(75)45(39)57-32(3)65)18-19-59(52(76)36(66)29-82-83(4,77)78)17-15-54-41(68)12-6-9-21-80-38-24-34(27-61)47(71)50(74)44(38)56-31(2)64/h43-45,48-51,55-63,70-72,78,82-87H,5-39H2,1-4H3,(H,64,79)(H,65,73)(H,66,74)(H,67,75)(H,88,89);33-39,43-51,60-62,66,70-75H,5-29H2,1-4H3,(H,53,67)(H,54,68)(H,55,63)(H,56,64)(H,57,65)(H,77,78)/t43?,44?,45?,48?,49-,50-,51-,55-,56-,57-,58+,59+,60+,61?,62?,63?;33?,34?,35?,36?,37-,38-,39-,43-,44-,45-,46+,47+,48?,49?,50?,51?/m11/s1
InChIKeyYFYMRRIXDWSGBI-MKSCCXOFSA-N
XLogP-6.78
TPSA930.32 Ų
H-Bond Donors31
H-Bond Acceptors45
Rotatable Bonds85
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002585.91
LogP ≤ 5-6.78
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
[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
[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
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-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-2-hydroxy-3-oxopropoxy]-methylphosphinic acid;5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethyl-(3-dimethylphosphoryloxy-2-hydroxypropanoyl)amino]ethyl]amino]ethyl]pentanamide;methane
CID 163717254
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
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
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
6-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-(6-methoxyhexyl)hexanamide
CID 129148670
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
N-[(2S,4R,5R)-2-[6-[2-[6-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexoxymethyl]-3-[5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-methylpropoxy]hexyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methyl-5-oxononyl]pentanamide;N-[(2R,3S,6R)-6-[2-[2-[3-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 163845801
4-[1-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoyl-[11-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-5-oxoundecyl]amino]propyl-[3-[7-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyheptanoylamino]propyl]amino]-1-oxobutan-2-yl]oxy-4-oxobutanoic acid
CID 159545158

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)N[C@H]1C(O)C(O)C(CO)C[C@H]1OCCCCC(=O)N(CCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)CCN(CCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(=O)C(O)COP(C)(=O)O.CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)C[C@H]1OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)C(=O)CCCCC(=O)CCC(O)COP(C)(=O)O)C(=O)CCCCO[C@@H]1CC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O.
What is the InChIKey of [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?
The InChIKey is YFYMRRIXDWSGBI-MKSCCXOFSA-N. The full InChI is InChI=1S/C63H113N6O24P.C52H94N7O23P/c1-40(73)65-55-49(33-43(36-70)58(82)61(55)85)90-30-12-8-19-46(76)18-7-11-26-68(54(81)22-10-14-32-92-51-35-45(38-72)60(84)63(87)57(51)67-42(3)75)28-16-29-69(53(80)21-6-5-17-47(77)23-24-48(78)39-93-94(4,88)89)27-15-25-64-52(79)20-9-13-31-91-50-34-44(37-71)59(83)62(86)56(50)66-41(2)74;1-30(63)55-43-37(23-33(26-60)46(70)49(43)73)79-20-8-5-11-40(67)53-14-16-58(42(69)13-7-10-22-81-39-25-35(28-62)48(72)51(75)45(39)57-32(3)65)18-19-59(52(76)36(66)29-82-83(4,77)78)17-15-54-41(68)12-6-9-21-80-38-24-34(27-61)47(71)50(74)44(38)56-31(2)64/h43-45,48-51,55-63,70-72,78,82-87H,5-39H2,1-4H3,(H,64,79)(H,65,73)(H,66,74)(H,67,75)(H,88,89);33-39,43-51,60-62,66,70-75H,5-29H2,1-4H3,(H,53,67)(H,54,68)(H,55,63)(H,56,64)(H,57,65)(H,77,78)/t43?,44?,45?,48?,49-,50-,51-,55-,56-,57-,58+,59+,60+,61?,62?,63?;33?,34?,35?,36?,37-,38-,39-,43-,44-,45-,46+,47+,48?,49?,50?,51?/m11/s1.
What are the key properties of [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?
[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 has a molecular weight of 2585.91 g/mol, XLogP of -6.78, 85 rotatable bonds, 31 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167700066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).