2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H83NO9P+ — CID 156990133

About 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156990133) has the molecular formula C47H83NO9P+ and a molecular weight of 837.15 g/mol. Its IUPAC name is 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156990133
• Molecular Formula: C47H83NO9P+
• Molecular Weight: 837.15 g/mol
• Exact Mass: 836.58
• IUPAC Name: 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H82NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-39-47(51)57-45(43-56-58(52,53)55-41-40-48(3,4)5)42-54-46(50)38-35-31-33-37-44(49)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,31-33,36,44-45,49H,6-8,10,12-14,16,18-20,22,24-26,28,30,34-35,37-43H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,33-31-,36-32-/t44?,45-/m1/s1
• InChIKey: CMUPVBPNRJXASJ-PLQVXNCRSA-O
• XLogP: 11.60
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.15
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156990133) is 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CMUPVBPNRJXASJ-PLQVXNCRSA-O. The full InChI is InChI=1S/C47H82NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-39-47(51)57-45(43-56-58(52,53)55-41-40-48(3,4)5)42-54-46(50)38-35-31-33-37-44(49)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,31-33,36,44-45,49H,6-8,10,12-14,16,18-20,22,24-26,28,30,34-35,37-43H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,33-31-,36-32-/t44?,45-/m1/s1.

What are the key properties of 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 837.15 g/mol, XLogP of 11.60, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-heptadecanoyloxy-3-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156990133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).