[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H82NO10P — CID 156996564

About [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996564) has the molecular formula C50H82NO10P and a molecular weight of 888.18 g/mol. Its IUPAC name is [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996564
• Molecular Formula: C50H82NO10P
• Molecular Weight: 888.18 g/mol
• Exact Mass: 887.57
• IUPAC Name: [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\CC(O)/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)CCCCCCCCc1oc(CCCCC)c(C)c1C
• InChI: InChI=1S/C50H82NO10P/c1-8-10-12-13-22-28-33-45(52)34-29-23-18-16-14-15-17-19-25-31-37-49(53)57-41-46(42-59-62(55,56)58-40-39-51(5,6)7)60-50(54)38-32-26-21-20-24-30-36-48-44(4)43(3)47(61-48)35-27-11-9-2/h10,12,14-15,18-19,22-23,25,28-29,34,45-46,52H,8-9,11,13,16-17,20-21,24,26-27,30-33,35-42H2,1-7H3/b12-10-,15-14-,23-18-,25-19-,28-22-,34-29+/t45?,46-/m1/s1
• InChIKey: DIWLFHBEQGOSLZ-SLHDRJLASA-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-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996564) is [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\CC(O)/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)CCCCCCCCc1oc(CCCCC)c(C)c1C.

What is the InChIKey of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DIWLFHBEQGOSLZ-SLHDRJLASA-N. The full InChI is InChI=1S/C50H82NO10P/c1-8-10-12-13-22-28-33-45(52)34-29-23-18-16-14-15-17-19-25-31-37-49(53)57-41-46(42-59-62(55,56)58-40-39-51(5,6)7)60-50(54)38-32-26-21-20-24-30-36-48-44(4)43(3)47(61-48)35-27-11-9-2/h10,12,14-15,18-19,22-23,25,28-29,34,45-46,52H,8-9,11,13,16-17,20-21,24,26-27,30-33,35-42H2,1-7H3/b12-10-,15-14-,23-18-,25-19-,28-22-,34-29+/t45?,46-/m1/s1.

What are the key properties of [(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-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-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).