[(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

C46H78NO10P — CID 156996206

About [(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

[(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 (PubChem CID 156996206) has the molecular formula C46H78NO10P and a molecular weight of 836.10 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 156996206
• Molecular Formula: C46H78NO10P
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.54
• IUPAC Name: [(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
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H78NO10P/c1-8-10-11-12-13-14-15-16-17-18-19-22-25-30-41(48)31-28-34-46(50)56-42(38-55-58(51,52)54-36-35-47(5,6)7)37-53-45(49)33-27-24-21-20-23-26-32-44-40(4)39(3)43(57-44)29-9-2/h13-14,16-17,19,22,25,30,41-42,48H,8-12,15,18,20-21,23-24,26-29,31-38H2,1-7H3/b14-13-,17-16-,22-19-,30-25+/t41-,42+/m0/s1
• InChIKey: BKKXFVGXWRZWNH-BDEJJHAYSA-N
• XLogP: 9.90
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(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?

The InChIKey is BKKXFVGXWRZWNH-BDEJJHAYSA-N. The full InChI is InChI=1S/C46H78NO10P/c1-8-10-11-12-13-14-15-16-17-18-19-22-25-30-41(48)31-28-34-46(50)56-42(38-55-58(51,52)54-36-35-47(5,6)7)37-53-45(49)33-27-24-21-20-23-26-32-44-40(4)39(3)43(57-44)29-9-2/h13-14,16-17,19,22,25,30,41-42,48H,8-12,15,18,20-21,23-24,26-29,31-38H2,1-7H3/b14-13-,17-16-,22-19-,30-25+/t41-,42+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 836.10 g/mol, XLogP of 9.90, 35 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 156996206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).