[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H77N2O7P — CID 156998473

About [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998473) has the molecular formula C43H77N2O7P and a molecular weight of 765.07 g/mol. Its IUPAC name is [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998473
• Molecular Formula: C43H77N2O7P
• Molecular Weight: 765.07 g/mol
• Exact Mass: 764.55
• IUPAC Name: [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C43H77N2O7P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-32-28-25-22-19-16-17-20-23-26-30-34-40(46)33-29-9-7-2/h10-11,16-17,22-23,25-26,30-31,34-35,40-42,46-47H,6-9,12-15,18-21,24,27-29,32-33,36-39H2,1-5H3,(H-,44,48,49,50)/b11-10-,17-16-,25-22-,26-23-,34-30+,35-31+/t40-,41-,42+/m0/s1
• InChIKey: JXLOKURCURUOPL-NDPPVLGBSA-N
• XLogP: 9.19
• TPSA: 128.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.07
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998473) is [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JXLOKURCURUOPL-NDPPVLGBSA-N. The full InChI is InChI=1S/C43H77N2O7P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-32-28-25-22-19-16-17-20-23-26-30-34-40(46)33-29-9-7-2/h10-11,16-17,22-23,25-26,30-31,34-35,40-42,46-47H,6-9,12-15,18-21,24,27-29,32-33,36-39H2,1-5H3,(H-,44,48,49,50)/b11-10-,17-16-,25-22-,26-23-,34-30+,35-31+/t40-,41-,42+/m0/s1.

What are the key properties of [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 765.07 g/mol, XLogP of 9.19, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,14Z)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]amino]octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).