[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H88NO10P — CID 156996112

About [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996112) has the molecular formula C52H88NO10P and a molecular weight of 918.25 g/mol. Its IUPAC name is [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996112
• Molecular Formula: C52H88NO10P
• Molecular Weight: 918.25 g/mol
• Exact Mass: 917.61
• IUPAC Name: [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C
• InChI: InChI=1S/C52H88NO10P/c1-8-10-30-37-49-45(3)46(4)50(63-49)38-32-27-23-19-16-17-21-25-29-34-40-52(56)62-48(44-61-64(57,58)60-42-41-53(5,6)7)43-59-51(55)39-33-28-24-20-15-13-12-14-18-22-26-31-36-47(54)35-11-9-2/h11-13,18,20,22,24,26,31,35,47-48,54H,8-10,14-17,19,21,23,25,27-30,32-34,36-44H2,1-7H3/b13-12-,22-18-,24-20-,31-26+,35-11-/t47?,48-/m1/s1
• InChIKey: PPFFSGDNTSUUPO-CNUHGHFGSA-N
• XLogP: 12.02
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.25
LogP ≤ 5	12.02
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)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996112) is [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C.

What is the InChIKey of [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PPFFSGDNTSUUPO-CNUHGHFGSA-N. The full InChI is InChI=1S/C52H88NO10P/c1-8-10-30-37-49-45(3)46(4)50(63-49)38-32-27-23-19-16-17-21-25-29-34-40-52(56)62-48(44-61-64(57,58)60-42-41-53(5,6)7)43-59-51(55)39-33-28-24-20-15-13-12-14-18-22-26-31-36-47(54)35-11-9-2/h11-13,18,20,22,24,26,31,35,47-48,54H,8-10,14-17,19,21,23,25,27-30,32-34,36-44H2,1-7H3/b13-12-,22-18-,24-20-,31-26+,35-11-/t47?,48-/m1/s1.

What are the key properties of [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 918.25 g/mol, XLogP of 12.02, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).