[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H75N2O7P — CID 156997849

About [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997849) has the molecular formula C41H75N2O7P and a molecular weight of 739.03 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997849
• Molecular Formula: C41H75N2O7P
• Molecular Weight: 739.03 g/mol
• Exact Mass: 738.53
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C41H75N2O7P/c1-6-8-10-12-14-15-16-17-19-22-26-30-38(44)37(36-49-51(46,47)48-35-34-43(3,4)5)42-41(45)33-29-25-21-18-20-24-28-32-40-39(50-40)31-27-23-13-11-9-7-2/h18,21,23-24,26-28,30,37-40,44H,6-17,19-20,22,25,29,31-36H2,1-5H3,(H-,42,45,46,47)/b21-18-,27-23-,28-24-,30-26+/t37-,38+,39?,40?/m0/s1
• InChIKey: JCSOPDNVKXUXGE-GHCDVWPZSA-N
• XLogP: 8.87
• TPSA: 120.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.03
LogP ≤ 5	8.87
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 [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997849) is [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JCSOPDNVKXUXGE-GHCDVWPZSA-N. The full InChI is InChI=1S/C41H75N2O7P/c1-6-8-10-12-14-15-16-17-19-22-26-30-38(44)37(36-49-51(46,47)48-35-34-43(3,4)5)42-41(45)33-29-25-21-18-20-24-28-32-40-39(50-40)31-27-23-13-11-9-7-2/h18,21,23-24,26-28,30,37-40,44H,6-17,19-20,22,25,29,31-36H2,1-5H3,(H-,42,45,46,47)/b21-18-,27-23-,28-24-,30-26+/t37-,38+,39?,40?/m0/s1.

What are the key properties of [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 739.03 g/mol, XLogP of 8.87, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).