[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H86NO10P — CID 156995934

About [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995934) has the molecular formula C52H86NO10P and a molecular weight of 916.23 g/mol. Its IUPAC name is [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995934
• Molecular Formula: C52H86NO10P
• Molecular Weight: 916.23 g/mol
• Exact Mass: 915.60
• IUPAC Name: [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C
• InChI: InChI=1S/C52H86NO10P/c1-8-10-12-13-14-15-16-17-18-19-20-21-22-25-28-32-35-47(54)39-40-51(55)59-43-48(44-61-64(57,58)60-42-41-53(5,6)7)62-52(56)38-34-30-27-24-23-26-29-33-37-50-46(4)45(3)49(63-50)36-31-11-9-2/h10,12,14-15,17-18,20-21,25,28,32,35,47-48,54H,8-9,11,13,16,19,22-24,26-27,29-31,33-34,36-44H2,1-7H3/b12-10-,15-14-,18-17-,21-20-,28-25-,35-32-/t47?,48-/m1/s1
• InChIKey: YMZLYXGSOKJDRN-CARVEQPUSA-N
• XLogP: 11.79
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.23
LogP ≤ 5	11.79
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-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995934) is [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C.

What is the InChIKey of [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YMZLYXGSOKJDRN-CARVEQPUSA-N. The full InChI is InChI=1S/C52H86NO10P/c1-8-10-12-13-14-15-16-17-18-19-20-21-22-25-28-32-35-47(54)39-40-51(55)59-43-48(44-61-64(57,58)60-42-41-53(5,6)7)62-52(56)38-34-30-27-24-23-26-29-33-37-50-46(4)45(3)49(63-50)36-31-11-9-2/h10,12,14-15,17-18,20-21,25,28,32,35,47-48,54H,8-9,11,13,16,19,22-24,26-27,29-31,33-34,36-44H2,1-7H3/b12-10-,15-14-,18-17-,21-20-,28-25-,35-32-/t47?,48-/m1/s1.

What are the key properties of [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 916.23 g/mol, XLogP of 11.79, 39 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).