2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C42H78N2O9P+ — CID 156998066

IUPAC2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C42H77N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-39(46)38(34-53-54(50,51)52-32-31-44(3,4)5)43-42(49)28-24-20-19-22-26-36-37(41(48)33-40(36)47)30-29-35(45)25-21-9-7-2/h19,22-23,27,29-30,35-39,41,45-46,48H,6-18,20-21,24-26,28,31-34H2,1-5H3,(H-,43,49,50,51)/p+1/b22-19-,27-23+,30-29+/t35-,36+,37+,38-,39+,41+/m0/s1
InChIKeyZIIDFJCJGLDUOX-GAVLOSGJSA-O
MW786.06 g/mol
LogP7.72
Rot. Bonds33

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998066) has the molecular formula C42H78N2O9P+ and a molecular weight of 786.06 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID156998066
Molecular FormulaC42H78N2O9P+
Molecular Weight786.06 g/mol
Exact Mass785.54
IUPAC Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C42H77N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-39(46)38(34-53-54(50,51)52-32-31-44(3,4)5)43-42(49)28-24-20-19-22-26-36-37(41(48)33-40(36)47)30-29-35(45)25-21-9-7-2/h19,22-23,27,29-30,35-39,41,45-46,48H,6-18,20-21,24-26,28,31-34H2,1-5H3,(H-,43,49,50,51)/p+1/b22-19-,27-23+,30-29+/t35-,36+,37+,38-,39+,41+/m0/s1
InChIKeyZIIDFJCJGLDUOX-GAVLOSGJSA-O
XLogP7.72
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.06
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156998864
2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989610
2-[hydroxy-[(2R)-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-2-icosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156991679
[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998691
2-[[(2S,3R,4E,8Z)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoylamino]-3-hydroxyhexadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156998034
2-[[(E,2S,3R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoylamino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156997930
2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156994581
2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156998174
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134780352
2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypentadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138178079
2-[[(4E,8E,12E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytricosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138194713
2-[[(4E,8E)-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxyoctacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138156297

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156998066) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZIIDFJCJGLDUOX-GAVLOSGJSA-O. The full InChI is InChI=1S/C42H77N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-39(46)38(34-53-54(50,51)52-32-31-44(3,4)5)43-42(49)28-24-20-19-22-26-36-37(41(48)33-40(36)47)30-29-35(45)25-21-9-7-2/h19,22-23,27,29-30,35-39,41,45-46,48H,6-18,20-21,24-26,28,31-34H2,1-5H3,(H-,43,49,50,51)/p+1/b22-19-,27-23+,30-29+/t35-,36+,37+,38-,39+,41+/m0/s1.
What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 786.06 g/mol, XLogP of 7.72, 33 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).