[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate

C41H82NO8P — CID 172739777

IUPAC[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC(C[N+](C)(C)C)C(=O)C(CCC)CCCCCCCCCC
InChIInChI=1S/C41H82NO8P/c1-7-10-12-14-16-18-19-20-21-22-23-24-26-28-30-33-40(44)48-35-38(43)36-49-51(46,47)50-39(34-42(4,5)6)41(45)37(31-9-3)32-29-27-25-17-15-13-11-8-2/h37-39,43H,7-36H2,1-6H3/t37?,38-,39?/m1/s1
InChIKeyIYAWWERFNQBGCN-PGXONZMJSA-N
MW748.08 g/mol
LogP10.24
Rot. Bonds38

About [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate

[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate (PubChem CID 172739777) has the molecular formula C41H82NO8P and a molecular weight of 748.08 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
PubChem CID172739777
Molecular FormulaC41H82NO8P
Molecular Weight748.08 g/mol
Exact Mass747.58
IUPAC Name[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC(C[N+](C)(C)C)C(=O)C(CCC)CCCCCCCCCC
InChIInChI=1S/C41H82NO8P/c1-7-10-12-14-16-18-19-20-21-22-23-24-26-28-30-33-40(44)48-35-38(43)36-49-51(46,47)50-39(34-42(4,5)6)41(45)37(31-9-3)32-29-27-25-17-15-13-11-8-2/h37-39,43H,7-36H2,1-6H3/t37?,38-,39?/m1/s1
InChIKeyIYAWWERFNQBGCN-PGXONZMJSA-N
XLogP10.24
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.08
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium
CID 152751072
[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate
CID 169433702
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156963584
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461
[(2R)-2-hydroxy-3-[(Z)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779465

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
The IUPAC name of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate (CID 172739777) is [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
The canonical SMILES for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC(C[N+](C)(C)C)C(=O)C(CCC)CCCCCCCCCC.
What is the InChIKey of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
The InChIKey is IYAWWERFNQBGCN-PGXONZMJSA-N. The full InChI is InChI=1S/C41H82NO8P/c1-7-10-12-14-16-18-19-20-21-22-23-24-26-28-30-33-40(44)48-35-38(43)36-49-51(46,47)50-39(34-42(4,5)6)41(45)37(31-9-3)32-29-27-25-17-15-13-11-8-2/h37-39,43H,7-36H2,1-6H3/t37?,38-,39?/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate has a molecular weight of 748.08 g/mol, XLogP of 10.24, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate is sourced from PubChem (CID 172739777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).