2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO10P+ — CID 138160482

IUPAC2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC/C=C\CC(O)/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-52-38-41(39-54-58(50,51)53-36-34-47(3,4)5)55-46(49)31-27-23-22-26-30-42-43(45-37-44(42)56-57-45)33-32-40(48)29-25-9-7-2/h9,22,25-26,32-33,40-45,48H,6-8,10-21,23-24,27-31,34-39H2,1-5H3/p+1/b25-9-,26-22-,33-32+
InChIKeyGINYMPLUXFUOHA-MKTBAZKESA-O
MW843.16 g/mol
LogP10.74
Rot. Bonds38

About 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138160482) has the molecular formula C46H85NO10P+ and a molecular weight of 843.16 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138160482
Molecular FormulaC46H85NO10P+
Molecular Weight843.16 g/mol
Exact Mass842.59
IUPAC Name2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC/C=C\CC(O)/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-52-38-41(39-54-58(50,51)53-36-34-47(3,4)5)55-46(49)31-27-23-22-26-30-42-43(45-37-44(42)56-57-45)33-32-40(48)29-25-9-7-2/h9,22,25-26,32-33,40-45,48H,6-8,10-21,23-24,27-31,34-39H2,1-5H3/p+1/b25-9-,26-22-,33-32+
InChIKeyGINYMPLUXFUOHA-MKTBAZKESA-O
XLogP10.74
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.16
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]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-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138150313
2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138278164
2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138293782
2-[[2-[(Z)-7-[4,6-dihydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138317319
2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165276629
2-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-icosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165182300
2-[hydroxy-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138180559
2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165240089
2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165283614
2-[[3-hexadecoxy-2-[(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771023
2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164503736
2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165181059

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138160482) is 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\CC(O)/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GINYMPLUXFUOHA-MKTBAZKESA-O. The full InChI is InChI=1S/C46H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-52-38-41(39-54-58(50,51)53-36-34-47(3,4)5)55-46(49)31-27-23-22-26-30-42-43(45-37-44(42)56-57-45)33-32-40(48)29-25-9-7-2/h9,22,25-26,32-33,40-45,48H,6-8,10-21,23-24,27-31,34-39H2,1-5H3/p+1/b25-9-,26-22-,33-32+.
What are the key properties of 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 843.16 g/mol, XLogP of 10.74, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138160482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).