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

C46H85NO12P+ — CID 138317319

IUPAC2-[[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
SMILESCC/C=C\CC(O)/C=C/C1OC(O)CC(O)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-44(50)55-37-40(38-57-60(53,54)56-35-34-47(3,4)5)58-45(51)31-27-23-22-25-29-41-42(49)36-46(52)59-43(41)33-32-39(48)28-24-9-7-2/h9,22,24-25,32-33,39-43,46,48-49,52H,6-8,10-21,23,26-31,34-38H2,1-5H3/p+1/b24-9-,25-22-,33-32+
InChIKeyZUWVGRUQEMRXLJ-KKNZMDGOSA-O
MW875.15 g/mol
LogP9.02
Rot. Bonds37

About 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

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 (PubChem CID 138317319) has the molecular formula C46H85NO12P+ and a molecular weight of 875.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID138317319
Molecular FormulaC46H85NO12P+
Molecular Weight875.15 g/mol
Exact Mass874.58
IUPAC Name2-[[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
SMILESCC/C=C\CC(O)/C=C/C1OC(O)CC(O)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-44(50)55-37-40(38-57-60(53,54)56-35-34-47(3,4)5)58-45(51)31-27-23-22-25-29-41-42(49)36-46(52)59-43(41)33-32-39(48)28-24-9-7-2/h9,22,24-25,32-33,39-43,46,48-49,52H,6-8,10-21,23,26-31,34-38H2,1-5H3/p+1/b24-9-,25-22-,33-32+
InChIKeyZUWVGRUQEMRXLJ-KKNZMDGOSA-O
XLogP9.02
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.15
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[[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 with MolForge

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Related Compounds

2-[[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156994611
[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156993572
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156995232
[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate
CID 138243603
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 156987312
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
2-[[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993555
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968007
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] octadecanoate
CID 156966968
2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138124424
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
CID 156968111
2-[[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156994179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\CC(O)/C=C/C1OC(O)CC(O)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 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?
The InChIKey is ZUWVGRUQEMRXLJ-KKNZMDGOSA-O. The full InChI is InChI=1S/C46H84NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-44(50)55-37-40(38-57-60(53,54)56-35-34-47(3,4)5)58-45(51)31-27-23-22-25-29-41-42(49)36-46(52)59-43(41)33-32-39(48)28-24-9-7-2/h9,22,24-25,32-33,39-43,46,48-49,52H,6-8,10-21,23,26-31,34-38H2,1-5H3/p+1/b24-9-,25-22-,33-32+.
What are the key properties of 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?
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 has a molecular weight of 875.15 g/mol, XLogP of 9.02, 37 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).