azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate

C43H80NO10P — CID 5283513

About azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate

azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate (PubChem CID 5283513) has the molecular formula C43H80NO10P and a molecular weight of 802.08 g/mol. Its IUPAC name is azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate.

Molecular Properties

• Compound Name: azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
• PubChem CID: 5283513
• Molecular Formula: C43H80NO10P
• Molecular Weight: 802.08 g/mol
• Exact Mass: 801.55
• IUPAC Name: azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO.[NH4+]
• InChI: InChI=1S/C43H77O10P.H3N/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h11,13,17,19,21,23,27,29,40-41,44-45H,3-10,12,14-16,18,20,22,24-26,28,30-39H2,1-2H3,(H,48,49);1H3/b13-11-,19-17-,23-21-,29-27-;/t40?,41-;/m1./s1
• InChIKey: ABNFKIWKBSZNJF-ATWIOZHASA-N
• XLogP: 10.69
• TPSA: 188.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.08
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate?

The IUPAC name of azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate (CID 5283513) is azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate.

What is the SMILES notation for azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate?

The canonical SMILES for azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO.[NH4+].

What is the InChIKey of azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate?

The InChIKey is ABNFKIWKBSZNJF-ATWIOZHASA-N. The full InChI is InChI=1S/C43H77O10P.H3N/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h11,13,17,19,21,23,27,29,40-41,44-45H,3-10,12,14-16,18,20,22,24-26,28,30-39H2,1-2H3,(H,48,49);1H3/b13-11-,19-17-,23-21-,29-27-;/t40?,41-;/m1./s1.

What are the key properties of azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate?

azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate has a molecular weight of 802.08 g/mol, XLogP of 10.69, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate is sourced from PubChem (CID 5283513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).