[(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H77N2O7P — CID 156998543

About [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998543) has the molecular formula C45H77N2O7P and a molecular weight of 789.09 g/mol. Its IUPAC name is [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998543
• Molecular Formula: C45H77N2O7P
• Molecular Weight: 789.09 g/mol
• Exact Mass: 788.55
• IUPAC Name: [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCC/C=C\CCC
• InChI: InChI=1S/C45H77N2O7P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-34-42(48)41(40-53-55(50,51)52-39-38-47(3,4)5)46-45(49)37-33-29-26-23-20-17-16-19-22-25-28-32-36-44-43(54-44)35-30-9-7-2/h9-11,17,19-20,22,26,28-32,34,41-44,48H,6-8,12-16,18,21,23-25,27,33,35-40H2,1-5H3,(H-,46,49,50,51)/b11-10-,20-17-,22-19-,29-26-,30-9-,32-28-,34-31+/t41-,42+,43?,44?/m0/s1
• InChIKey: RJQNCXNTLDIGHC-OOZYCGFFSA-N
• XLogP: 9.76
• TPSA: 120.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.09
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998543) is [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCC/C=C\CCC.

What is the InChIKey of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RJQNCXNTLDIGHC-OOZYCGFFSA-N. The full InChI is InChI=1S/C45H77N2O7P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-34-42(48)41(40-53-55(50,51)52-39-38-47(3,4)5)46-45(49)37-33-29-26-23-20-17-16-19-22-25-28-32-36-44-43(54-44)35-30-9-7-2/h9-11,17,19-20,22,26,28-32,34,41-44,48H,6-8,12-16,18,21,23-25,27,33,35-40H2,1-5H3,(H-,46,49,50,51)/b11-10-,20-17-,22-19-,29-26-,30-9-,32-28-,34-31+/t41-,42+,43?,44?/m0/s1.

What are the key properties of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 789.09 g/mol, XLogP of 9.76, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,14Z)-3-hydroxy-2-[[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).