2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H87NO12P+ — CID 156995863

About 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995863) has the molecular formula C50H87NO12P+ and a molecular weight of 925.21 g/mol. Its IUPAC name is 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995863
• Molecular Formula: C50H87NO12P+
• Molecular Weight: 925.21 g/mol
• Exact Mass: 924.60
• IUPAC Name: 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C
• InChI: InChI=1S/C50H86NO12P/c1-8-10-22-29-43(52)30-24-18-16-17-19-25-31-45(53)46(54)32-28-36-49(55)59-39-44(40-61-64(57,58)60-38-37-51(5,6)7)62-50(56)35-27-21-15-13-12-14-20-26-34-48-42(4)41(3)47(63-48)33-23-11-9-2/h16-19,24-25,30-31,43-46,52-54H,8-15,20-23,26-29,32-40H2,1-7H3/p+1/b18-16-,19-17+,30-24+,31-25+/t43-,44-,45-,46-/m1/s1
• InChIKey: OPJXZFPGPGWLFE-CAKLIJRWSA-O
• XLogP: 10.04
• TPSA: 182.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.21
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995863) is 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C)c(C)c1C.

What is the InChIKey of 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OPJXZFPGPGWLFE-CAKLIJRWSA-O. The full InChI is InChI=1S/C50H86NO12P/c1-8-10-22-29-43(52)30-24-18-16-17-19-25-31-45(53)46(54)32-28-36-49(55)59-39-44(40-61-64(57,58)60-38-37-51(5,6)7)62-50(56)35-27-21-15-13-12-14-20-26-34-48-42(4)41(3)47(63-48)33-23-11-9-2/h16-19,24-25,30-31,43-46,52-54H,8-15,20-23,26-29,32-40H2,1-7H3/p+1/b18-16-,19-17+,30-24+,31-25+/t43-,44-,45-,46-/m1/s1.

What are the key properties of 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 925.21 g/mol, XLogP of 10.04, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).