[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

C127H234N14O52P2 — CID 161417051

IUPAC[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
SMILESCC(=O)NC1[C@H](OCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C65H120N7O26P.C62H114N7O26P/c1-43(76)68-53-59(86)56(83)47(39-73)96-63(53)92-36-22-14-8-5-11-17-27-50(80)66-30-25-34-71(52(82)29-19-13-7-10-16-24-38-94-65-55(70-45(3)78)61(88)58(85)49(41-75)98-65)32-20-21-33-72(62(89)46(79)42-95-99(4,90)91)35-26-31-67-51(81)28-18-12-6-9-15-23-37-93-64-54(69-44(2)77)60(87)57(84)48(40-74)97-64;1-40(73)65-50-56(83)53(80)44(36-70)93-60(50)89-33-19-11-5-8-14-24-47(77)63-27-22-31-68(49(79)26-16-10-7-13-21-35-91-62-52(67-42(3)75)58(85)55(82)46(38-72)95-62)29-17-18-30-69(59(86)43(76)39-92-96(4,87)88)32-23-28-64-48(78)25-15-9-6-12-20-34-90-61-51(66-41(2)74)57(84)54(81)45(37-71)94-61/h46-49,53-61,63-65,73-75,79,83-88H,5-42H2,1-4H3,(H,66,80)(H,67,81)(H,68,76)(H,69,77)(H,70,78)(H,90,91);43-46,50-58,60-62,70-72,76,80-85H,5-39H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,87,88)/t46?,47?,48?,49?,53?,54?,55?,56-,57-,58-,59+,60+,61+,63+,64+,65+;43?,44?,45?,46?,50?,51?,52?,53-,54-,55-,56+,57+,58+,60+,61+,62+/m00/s1
InChIKeyVWFIZQQEXIBKMG-XVIJNXKESA-N
MW2851.26 g/mol
LogP-3.77
Rot. Bonds103

About [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

[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 (PubChem CID 161417051) has the molecular formula C127H234N14O52P2 and a molecular weight of 2851.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161417051
Molecular FormulaC127H234N14O52P2
Molecular Weight2851.26 g/mol
Exact Mass2849.56
IUPAC Name[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
SMILESCC(=O)NC1[C@H](OCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C65H120N7O26P.C62H114N7O26P/c1-43(76)68-53-59(86)56(83)47(39-73)96-63(53)92-36-22-14-8-5-11-17-27-50(80)66-30-25-34-71(52(82)29-19-13-7-10-16-24-38-94-65-55(70-45(3)78)61(88)58(85)49(41-75)98-65)32-20-21-33-72(62(89)46(79)42-95-99(4,90)91)35-26-31-67-51(81)28-18-12-6-9-15-23-37-93-64-54(69-44(2)77)60(87)57(84)48(40-74)97-64;1-40(73)65-50-56(83)53(80)44(36-70)93-60(50)89-33-19-11-5-8-14-24-47(77)63-27-22-31-68(49(79)26-16-10-7-13-21-35-91-62-52(67-42(3)75)58(85)55(82)46(38-72)95-62)29-17-18-30-69(59(86)43(76)39-92-96(4,87)88)32-23-28-64-48(78)25-15-9-6-12-20-34-90-61-51(66-41(2)74)57(84)54(81)45(37-71)94-61/h46-49,53-61,63-65,73-75,79,83-88H,5-42H2,1-4H3,(H,66,80)(H,67,81)(H,68,76)(H,69,77)(H,70,78)(H,90,91);43-46,50-58,60-62,70-72,76,80-85H,5-39H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,87,88)/t46?,47?,48?,49?,53?,54?,55?,56-,57-,58-,59+,60+,61+,63+,64+,65+;43?,44?,45?,46?,50?,51?,52?,53-,54-,55-,56+,57+,58+,60+,61+,62+/m00/s1
InChIKeyVWFIZQQEXIBKMG-XVIJNXKESA-N
XLogP-3.77
TPSA980.66 Ų
H-Bond Donors32
H-Bond Acceptors50
Rotatable Bonds103
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002851.26
LogP ≤ 5-3.77
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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
[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
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
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-[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
[6-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-[3-[[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]amino]propyl]amino]-6-oxohexyl] tert-butyl hydrogen phosphate
CID 177273587
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)NC1[C@H](OCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.CC(=O)NC1[C@H](OCCCCCCCCC(=O)NCCCN(CCCCN(CCCNC(=O)CCCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C(=O)C(O)COP(C)(=O)O)C(=O)CCCCCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of [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?
The InChIKey is VWFIZQQEXIBKMG-XVIJNXKESA-N. The full InChI is InChI=1S/C65H120N7O26P.C62H114N7O26P/c1-43(76)68-53-59(86)56(83)47(39-73)96-63(53)92-36-22-14-8-5-11-17-27-50(80)66-30-25-34-71(52(82)29-19-13-7-10-16-24-38-94-65-55(70-45(3)78)61(88)58(85)49(41-75)98-65)32-20-21-33-72(62(89)46(79)42-95-99(4,90)91)35-26-31-67-51(81)28-18-12-6-9-15-23-37-93-64-54(69-44(2)77)60(87)57(84)48(40-74)97-64;1-40(73)65-50-56(83)53(80)44(36-70)93-60(50)89-33-19-11-5-8-14-24-47(77)63-27-22-31-68(49(79)26-16-10-7-13-21-35-91-62-52(67-42(3)75)58(85)55(82)46(38-72)95-62)29-17-18-30-69(59(86)43(76)39-92-96(4,87)88)32-23-28-64-48(78)25-15-9-6-12-20-34-90-61-51(66-41(2)74)57(84)54(81)45(37-71)94-61/h46-49,53-61,63-65,73-75,79,83-88H,5-42H2,1-4H3,(H,66,80)(H,67,81)(H,68,76)(H,69,77)(H,70,78)(H,90,91);43-46,50-58,60-62,70-72,76,80-85H,5-39H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,67,75)(H,87,88)/t46?,47?,48?,49?,53?,54?,55?,56-,57-,58-,59+,60+,61+,63+,64+,65+;43?,44?,45?,46?,50?,51?,52?,53-,54-,55-,56+,57+,58+,60+,61+,62+/m00/s1.
What are the key properties of [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?
[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 has a molecular weight of 2851.26 g/mol, XLogP of -3.77, 103 rotatable bonds, 32 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161417051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).