[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO9P — CID 156996988

IUPAC[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-28-34-41-55-47(44-58-59(53,54)57-42-40-49(3,4)5)43-56-48(52)39-33-25-22-21-24-30-36-46(51)38-32-27-26-31-37-45(50)35-29-9-7-2/h9,22,24-27,29-32,34,37-38,41,45-47,50-51H,6-8,10-21,23,28,33,35-36,39-40,42-44H2,1-5H3/b25-22-,27-26-,29-9-,30-24-,37-31+,38-32+,41-34+/t45-,46+,47-/m1/s1
InChIKeyPORKTXCOSVMEQE-KNPUVEAISA-N
MW850.17 g/mol
LogP10.93
Rot. Bonds40

About [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996988) has the molecular formula C48H84NO9P and a molecular weight of 850.17 g/mol. Its IUPAC name is [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID156996988
Molecular FormulaC48H84NO9P
Molecular Weight850.17 g/mol
Exact Mass849.59
IUPAC Name[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-28-34-41-55-47(44-58-59(53,54)57-42-40-49(3,4)5)43-56-48(52)39-33-25-22-21-24-30-36-46(51)38-32-27-26-31-37-45(50)35-29-9-7-2/h9,22,24-27,29-32,34,37-38,41,45-47,50-51H,6-8,10-21,23,28,33,35-36,39-40,42-44H2,1-5H3/b25-22-,27-26-,29-9-,30-24-,37-31+,38-32+,41-34+/t45-,46+,47-/m1/s1
InChIKeyPORKTXCOSVMEQE-KNPUVEAISA-N
XLogP10.93
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.17
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996988) is [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PORKTXCOSVMEQE-KNPUVEAISA-N. The full InChI is InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-28-34-41-55-47(44-58-59(53,54)57-42-40-49(3,4)5)43-56-48(52)39-33-25-22-21-24-30-36-46(51)38-32-27-26-31-37-45(50)35-29-9-7-2/h9,22,24-27,29-32,34,37-38,41,45-47,50-51H,6-8,10-21,23,28,33,35-36,39-40,42-44H2,1-5H3/b25-22-,27-26-,29-9-,30-24-,37-31+,38-32+,41-34+/t45-,46+,47-/m1/s1.
What are the key properties of [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 850.17 g/mol, XLogP of 10.93, 40 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).