2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C51H85NO10P+ — CID 10147676

About 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10147676) has the molecular formula C51H85NO10P+ and a molecular weight of 903.21 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 10147676
• Molecular Formula: C51H85NO10P+
• Molecular Weight: 903.21 g/mol
• Exact Mass: 902.59
• IUPAC Name: 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H]1[C@H](OC)O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H]1OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C51H84NO10P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)61-49-46(45-59-63(55,56)58-44-43-52(3,4)5)60-51(57-6)50(49)62-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h15-18,21-24,27-30,33-36,46,49-51H,7-14,19-20,25-26,31-32,37-45H2,1-6H3/p+1/b17-15+,18-16+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+/t46-,49-,50-,51-/m1/s1
• InChIKey: SBRPRGAWMWIKMW-KUTOXPNESA-O
• XLogP: 12.31
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.21
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10147676) is 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H]1[C@H](OC)O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H]1OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SBRPRGAWMWIKMW-KUTOXPNESA-O. The full InChI is InChI=1S/C51H84NO10P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)61-49-46(45-59-63(55,56)58-44-43-52(3,4)5)60-51(57-6)50(49)62-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h15-18,21-24,27-30,33-36,46,49-51H,7-14,19-20,25-26,31-32,37-45H2,1-6H3/p+1/b17-15+,18-16+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+/t46-,49-,50-,51-/m1/s1.

What are the key properties of 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 903.21 g/mol, XLogP of 12.31, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5R)-3,4-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10147676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).