2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H85NO10P+ — CID 156995769

IUPAC2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C48H84NO10P/c1-8-10-11-12-13-14-15-16-17-18-21-24-27-32-43(50)33-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-26-23-20-19-22-25-28-34-46-42(4)41(3)45(59-46)31-9-2/h16-17,21,24,27,32,43-44,50H,8-15,18-20,22-23,25-26,28-31,33-40H2,1-7H3/p+1/b17-16+,24-21+,32-27+/t43?,44-/m1/s1
InChIKeyKNMPFPUWJNXVSJ-WDFOPKEWSA-O
MW867.18 g/mol
LogP11.54
Rot. Bonds38

About 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995769) has the molecular formula C48H85NO10P+ and a molecular weight of 867.18 g/mol. Its IUPAC name is 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156995769
Molecular FormulaC48H85NO10P+
Molecular Weight867.18 g/mol
Exact Mass866.59
IUPAC Name2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C48H84NO10P/c1-8-10-11-12-13-14-15-16-17-18-21-24-27-32-43(50)33-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-26-23-20-19-22-25-28-34-46-42(4)41(3)45(59-46)31-9-2/h16-17,21,24,27,32,43-44,50H,8-15,18-20,22-23,25-26,28-31,33-40H2,1-7H3/p+1/b17-16+,24-21+,32-27+/t43?,44-/m1/s1
InChIKeyKNMPFPUWJNXVSJ-WDFOPKEWSA-O
XLogP11.54
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.18
LogP ≤ 511.54
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996207
2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996601
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995605
2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995925
[(2R)-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996206
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996241
2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996025
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 156988101
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 156988413
2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995955
2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996017
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993717

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995769) is 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KNMPFPUWJNXVSJ-WDFOPKEWSA-O. The full InChI is InChI=1S/C48H84NO10P/c1-8-10-11-12-13-14-15-16-17-18-21-24-27-32-43(50)33-30-36-48(52)58-44(40-57-60(53,54)56-38-37-49(5,6)7)39-55-47(51)35-29-26-23-20-19-22-25-28-34-46-42(4)41(3)45(59-46)31-9-2/h16-17,21,24,27,32,43-44,50H,8-15,18-20,22-23,25-26,28-31,33-40H2,1-7H3/p+1/b17-16+,24-21+,32-27+/t43?,44-/m1/s1.
What are the key properties of 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 867.18 g/mol, XLogP of 11.54, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).