[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H86NO11P — CID 156995918

About [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995918) has the molecular formula C52H86NO11P and a molecular weight of 932.23 g/mol. Its IUPAC name is [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995918
• Molecular Formula: C52H86NO11P
• Molecular Weight: 932.23 g/mol
• Exact Mass: 931.59
• IUPAC Name: [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C
• InChI: InChI=1S/C52H86NO11P/c1-8-10-24-32-46(54)33-26-19-15-14-16-20-27-34-47(55)35-28-23-31-38-51(56)60-42-48(43-62-65(58,59)61-41-40-53(5,6)7)63-52(57)39-30-22-18-13-12-17-21-29-37-50-45(4)44(3)49(64-50)36-25-11-9-2/h10,15-16,19-20,24,26-28,33-35,46-48,54-55H,8-9,11-14,17-18,21-23,25,29-32,36-43H2,1-7H3/b19-15-,20-16-,24-10-,33-26+,34-27+,35-28-/t46-,47-,48-/m1/s1
• InChIKey: BGPPREWHSNUMKI-MGNFPGFFSA-N
• XLogP: 10.76
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.23
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995918) is [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=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)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BGPPREWHSNUMKI-MGNFPGFFSA-N. The full InChI is InChI=1S/C52H86NO11P/c1-8-10-24-32-46(54)33-26-19-15-14-16-20-27-34-47(55)35-28-23-31-38-51(56)60-42-48(43-62-65(58,59)61-41-40-53(5,6)7)63-52(57)39-30-22-18-13-12-17-21-29-37-50-45(4)44(3)49(64-50)36-25-11-9-2/h10,15-16,19-20,24,26-28,33-35,46-48,54-55H,8-9,11-14,17-18,21-23,25,29-32,36-43H2,1-7H3/b19-15-,20-16-,24-10-,33-26+,34-27+,35-28-/t46-,47-,48-/m1/s1.

What are the key properties of [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 932.23 g/mol, XLogP of 10.76, 39 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).