2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H85NO10P+ — CID 156996601

About 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996601) has the molecular formula C48H85NO10P+ and a molecular weight of 867.18 g/mol. Its IUPAC name is 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996601
• Molecular Formula: C48H85NO10P+
• Molecular Weight: 867.18 g/mol
• Exact Mass: 866.59
• IUPAC Name: 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C
• InChI: InChI=1S/C48H84NO10P/c1-8-10-12-13-14-15-16-17-18-19-20-23-27-31-43(50)32-30-36-47(51)55-39-44(40-57-60(53,54)56-38-37-49(5,6)7)58-48(52)35-29-25-22-21-24-28-34-46-42(4)41(3)45(59-46)33-26-11-9-2/h17-18,20,23,27,31,43-44,50H,8-16,19,21-22,24-26,28-30,32-40H2,1-7H3/p+1/b18-17+,23-20+,31-27+/t43?,44-/m1/s1
• InChIKey: XOEREFGARZZRGG-JMPPOVBXSA-O
• XLogP: 11.54
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.18
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996601) is 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C.

What is the InChIKey of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XOEREFGARZZRGG-JMPPOVBXSA-O. The full InChI is InChI=1S/C48H84NO10P/c1-8-10-12-13-14-15-16-17-18-19-20-23-27-31-43(50)32-30-36-47(51)55-39-44(40-57-60(53,54)56-38-37-49(5,6)7)58-48(52)35-29-25-22-21-24-28-34-46-42(4)41(3)45(59-46)33-26-11-9-2/h17-18,20,23,27,31,43-44,50H,8-16,19,21-22,24-26,28-30,32-40H2,1-7H3/p+1/b18-17+,23-20+,31-27+/t43?,44-/m1/s1.

What are the key properties of 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 867.18 g/mol, XLogP of 11.54, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).