[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C38H65O11P — CID 156974461

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 156974461) has the molecular formula C38H65O11P and a molecular weight of 728.90 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 156974461
• Molecular Formula: C38H65O11P
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.43
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C38H65O11P/c1-4-34(40)26-22-18-13-11-9-7-5-6-8-10-12-14-20-24-28-38(43)49-36(32-48-50(44,45)47-30-35(41)29-39)31-46-37(42)27-23-19-16-15-17-21-25-33(2)3/h6-9,12-14,18,22,26,33-36,39-41H,4-5,10-11,15-17,19-21,23-25,27-32H2,1-3H3,(H,44,45)/b8-6-,9-7-,14-12-,18-13-,26-22+/t34-,35+,36-/m1/s1
• InChIKey: LALZPMJELJKSAX-IEFJTZOBSA-N
• XLogP: 7.60
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 156974461) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is LALZPMJELJKSAX-IEFJTZOBSA-N. The full InChI is InChI=1S/C38H65O11P/c1-4-34(40)26-22-18-13-11-9-7-5-6-8-10-12-14-20-24-28-38(43)49-36(32-48-50(44,45)47-30-35(41)29-39)31-46-37(42)27-23-19-16-15-17-21-25-33(2)3/h6-9,12-14,18,22,26,33-36,39-41H,4-5,10-11,15-17,19-21,23-25,27-32H2,1-3H3,(H,44,45)/b8-6-,9-7-,14-12-,18-13-,26-22+/t34-,35+,36-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 728.90 g/mol, XLogP of 7.60, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 156974461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).