[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H82NO10P — CID 156995738

About [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995738) has the molecular formula C50H82NO10P and a molecular weight of 888.18 g/mol. Its IUPAC name is [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995738
• Molecular Formula: C50H82NO10P
• Molecular Weight: 888.18 g/mol
• Exact Mass: 887.57
• IUPAC Name: [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C
• InChI: InChI=1S/C50H82NO10P/c1-8-10-28-34-45(52)35-29-24-20-16-14-12-11-13-15-17-22-26-31-37-49(53)57-41-46(42-59-62(55,56)58-40-39-51(5,6)7)60-50(54)38-32-27-23-19-18-21-25-30-36-48-44(4)43(3)47(61-48)33-9-2/h10,12-15,20,22,24,26,28-29,35,45-46,52H,8-9,11,16-19,21,23,25,27,30-34,36-42H2,1-7H3/b14-12-,15-13-,24-20+,26-22-,28-10-,35-29+/t45?,46-/m1/s1
• InChIKey: NQHIOWYSJSGMKP-VOKFKGMISA-N
• XLogP: 11.01
• TPSA: 144.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.18
LogP ≤ 5	11.01
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-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995738) is [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C.

What is the InChIKey of [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NQHIOWYSJSGMKP-VOKFKGMISA-N. The full InChI is InChI=1S/C50H82NO10P/c1-8-10-28-34-45(52)35-29-24-20-16-14-12-11-13-15-17-22-26-31-37-49(53)57-41-46(42-59-62(55,56)58-40-39-51(5,6)7)60-50(54)38-32-27-23-19-18-21-25-30-36-48-44(4)43(3)47(61-48)33-9-2/h10,12-15,20,22,24,26,28-29,35,45-46,52H,8-9,11,16-19,21,23,25,27,30-34,36-42H2,1-7H3/b14-12-,15-13-,24-20+,26-22-,28-10-,35-29+/t45?,46-/m1/s1.

What are the key properties of [(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 888.18 g/mol, XLogP of 11.01, 37 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-propylfuran-2-yl)undecanoyloxy]-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).