2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C41H74N2O7P+ — CID 156997936

About 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997936) has the molecular formula C41H74N2O7P+ and a molecular weight of 738.02 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997936
• Molecular Formula: C41H74N2O7P+
• Molecular Weight: 738.02 g/mol
• Exact Mass: 737.52
• IUPAC Name: 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• 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/CC/C=C\CCCCCCC
• InChI: InChI=1S/C41H73N2O7P/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/h16-18,21,23-24,26-28,30,37-40,44H,6-15,19-20,22,25,29,31-36H2,1-5H3,(H-,42,45,46,47)/p+1/b17-16-,21-18-,27-23-,28-24-,30-26+/t37-,38+,39?,40?/m0/s1
• InChIKey: DBCQGBGZIIQEDM-JQTKMIEDSA-O
• XLogP: 9.28
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.02
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997936) is 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium 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/CC/C=C\CCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DBCQGBGZIIQEDM-JQTKMIEDSA-O. The full InChI is InChI=1S/C41H73N2O7P/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/h16-18,21,23-24,26-28,30,37-40,44H,6-15,19-20,22,25,29,31-36H2,1-5H3,(H-,42,45,46,47)/p+1/b17-16-,21-18-,27-23-,28-24-,30-26+/t37-,38+,39?,40?/m0/s1.

What are the key properties of 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 738.02 g/mol, XLogP of 9.28, 33 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).