3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate

C94H160N14O39P- — CID 140965725

IUPAC3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
SMILESCOP(=O)([O-])OCCCNC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)C(CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIInChI=1S/C94H161N14O39P/c1-56(113)103-75-83(127)79(123)65(52-109)144-91(75)139-43-22-16-31-70(118)95-35-20-14-27-63(107-73(121)33-18-24-45-141-93-77(105-58(3)115)85(129)81(125)67(54-111)146-93)89(133)101-40-38-99-87(131)60-49-61(51-62(50-60)138-48-42-98-72(120)30-13-11-9-7-6-8-10-12-29-69(117)97-37-26-47-143-148(135,136)137-5)88(132)100-39-41-102-90(134)64(108-74(122)34-19-25-46-142-94-78(106-59(4)116)86(130)82(126)68(55-112)147-94)28-15-21-36-96-71(119)32-17-23-44-140-92-76(104-57(2)114)84(128)80(124)66(53-110)145-92/h49-51,63-68,75-86,91-94,109-112,123-130H,6-48,52-55H2,1-5H3,(H,95,118)(H,96,119)(H,97,117)(H,98,120)(H,99,131)(H,100,132)(H,101,133)(H,102,134)(H,103,113)(H,104,114)(H,105,115)(H,106,116)(H,107,121)(H,108,122)(H,135,136)/p-1/t63-,64?,65?,66?,67?,68?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,91?,92?,93?,94?/m0/s1
InChIKeyOVPBWBBFUKPFKI-NCAFWDIESA-M
MW2141.35 g/mol
LogP-6.52
Rot. Bonds75

About 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate

3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate (PubChem CID 140965725) has the molecular formula C94H160N14O39P- and a molecular weight of 2141.35 g/mol. Its IUPAC name is 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate.

Molecular Properties

Compound Name3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
PubChem CID140965725
Molecular FormulaC94H160N14O39P-
Molecular Weight2141.35 g/mol
Exact Mass2140.07
IUPAC Name3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
SMILESCOP(=O)([O-])OCCCNC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)C(CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIInChI=1S/C94H161N14O39P/c1-56(113)103-75-83(127)79(123)65(52-109)144-91(75)139-43-22-16-31-70(118)95-35-20-14-27-63(107-73(121)33-18-24-45-141-93-77(105-58(3)115)85(129)81(125)67(54-111)146-93)89(133)101-40-38-99-87(131)60-49-61(51-62(50-60)138-48-42-98-72(120)30-13-11-9-7-6-8-10-12-29-69(117)97-37-26-47-143-148(135,136)137-5)88(132)100-39-41-102-90(134)64(108-74(122)34-19-25-46-142-94-78(106-59(4)116)86(130)82(126)68(55-112)147-94)28-15-21-36-96-71(119)32-17-23-44-140-92-76(104-57(2)114)84(128)80(124)66(53-110)145-92/h49-51,63-68,75-86,91-94,109-112,123-130H,6-48,52-55H2,1-5H3,(H,95,118)(H,96,119)(H,97,117)(H,98,120)(H,99,131)(H,100,132)(H,101,133)(H,102,134)(H,103,113)(H,104,114)(H,105,115)(H,106,116)(H,107,121)(H,108,122)(H,135,136)/p-1/t63-,64?,65?,66?,67?,68?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,91?,92?,93?,94?/m0/s1
InChIKeyOVPBWBBFUKPFKI-NCAFWDIESA-M
XLogP-6.52
TPSA791.82 Ų
H-Bond Donors26
H-Bond Acceptors39
Rotatable Bonds75
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002141.35
LogP ≤ 5-6.52
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate with MolForge

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Related Compounds

7-[1-[[3-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate
CID 140965734
[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
CID 140965771
[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
CID 149442778
4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965770
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
4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965681
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
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
6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide
CID 155322235
2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 137410424
[(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate
CID 139570296
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

Frequently Asked Questions

What is the IUPAC name of 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate?
The IUPAC name of 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate (CID 140965725) is 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate.
What is the SMILES notation for 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate?
The canonical SMILES for 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate is COP(=O)([O-])OCCCNC(=O)CCCCCCCCCCC(=O)NCCOc1cc(C(=O)NCCNC(=O)C(CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1.
What is the InChIKey of 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate?
The InChIKey is OVPBWBBFUKPFKI-NCAFWDIESA-M. The full InChI is InChI=1S/C94H161N14O39P/c1-56(113)103-75-83(127)79(123)65(52-109)144-91(75)139-43-22-16-31-70(118)95-35-20-14-27-63(107-73(121)33-18-24-45-141-93-77(105-58(3)115)85(129)81(125)67(54-111)146-93)89(133)101-40-38-99-87(131)60-49-61(51-62(50-60)138-48-42-98-72(120)30-13-11-9-7-6-8-10-12-29-69(117)97-37-26-47-143-148(135,136)137-5)88(132)100-39-41-102-90(134)64(108-74(122)34-19-25-46-142-94-78(106-59(4)116)86(130)82(126)68(55-112)147-94)28-15-21-36-96-71(119)32-17-23-44-140-92-76(104-57(2)114)84(128)80(124)66(53-110)145-92/h49-51,63-68,75-86,91-94,109-112,123-130H,6-48,52-55H2,1-5H3,(H,95,118)(H,96,119)(H,97,117)(H,98,120)(H,99,131)(H,100,132)(H,101,133)(H,102,134)(H,103,113)(H,104,114)(H,105,115)(H,106,116)(H,107,121)(H,108,122)(H,135,136)/p-1/t63-,64?,65?,66?,67?,68?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,91?,92?,93?,94?/m0/s1.
What are the key properties of 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate?
3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate has a molecular weight of 2141.35 g/mol, XLogP of -6.52, 75 rotatable bonds, 26 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate is sourced from PubChem (CID 140965725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).