[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate

C50H91O10P — CID 138180732

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate (PubChem CID 138180732) has the molecular formula C50H91O10P and a molecular weight of 883.24 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate
• PubChem CID: 138180732
• Molecular Formula: C50H91O10P
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.63
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C50H91O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,47-48,51-52H,3-5,7,9-11,13,15-17,19,21-23,25,27-46H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,26-24-
• InChIKey: ITIGDNSCXRGEDV-QLXZSTJSSA-N
• XLogP: 13.68
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.24
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate (CID 138180732) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate?

The InChIKey is ITIGDNSCXRGEDV-QLXZSTJSSA-N. The full InChI is InChI=1S/C50H91O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,47-48,51-52H,3-5,7,9-11,13,15-17,19,21-23,25,27-46H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,26-24-.

What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate?

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 883.24 g/mol, XLogP of 13.68, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138180732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).