2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H83NO10P+ — CID 156996411

About 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996411) has the molecular formula C48H83NO10P+ and a molecular weight of 865.16 g/mol. Its IUPAC name is 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996411
• Molecular Formula: C48H83NO10P+
• Molecular Weight: 865.16 g/mol
• Exact Mass: 864.57
• IUPAC Name: 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)c(C)c1C
• InChI: InChI=1S/C48H82NO10P/c1-7-8-28-33-45-42(2)43(3)46(59-45)34-29-24-21-22-25-30-35-47(51)55-40-44(41-57-60(53,54)56-39-37-49(4,5)6)58-48(52)36-31-26-20-18-16-14-12-10-9-11-13-15-17-19-23-27-32-38-50/h9,11-12,14-15,17-18,20,44,50H,7-8,10,13,16,19,21-41H2,1-6H3/p+1/b11-9-,14-12-,17-15-,20-18-/t44-/m1/s1
• InChIKey: JBVBMRCGAOLBGR-GSTLRNGKSA-O
• XLogP: 11.32
• 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	865.16
LogP ≤ 5	11.32
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996411) is 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCc1oc(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)c(C)c1C.

What is the InChIKey of 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JBVBMRCGAOLBGR-GSTLRNGKSA-O. The full InChI is InChI=1S/C48H82NO10P/c1-7-8-28-33-45-42(2)43(3)46(59-45)34-29-24-21-22-25-30-35-47(51)55-40-44(41-57-60(53,54)56-39-37-49(4,5)6)58-48(52)36-31-26-20-18-16-14-12-10-9-11-13-15-17-19-23-27-32-38-50/h9,11-12,14-15,17-18,20,44,50H,7-8,10,13,16,19,21-41H2,1-6H3/p+1/b11-9-,14-12-,17-15-,20-18-/t44-/m1/s1.

What are the key properties of 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 865.16 g/mol, XLogP of 11.32, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).