[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C37H65O9P — CID 156970889

About [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 156970889) has the molecular formula C37H65O9P and a molecular weight of 684.89 g/mol. Its IUPAC name is [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• PubChem CID: 156970889
• Molecular Formula: C37H65O9P
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.44
• IUPAC Name: [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C37H65O9P/c1-4-5-6-7-17-22-27-34(38)28-23-18-13-9-11-15-20-25-30-37(40)46-35(32-45-47(41,42)43)31-44-36(39)29-24-19-14-10-8-12-16-21-26-33(2)3/h11,13,15,17-18,22-23,28,33-35,38H,4-10,12,14,16,19-21,24-27,29-32H2,1-3H3,(H2,41,42,43)/b15-11-,18-13-,22-17-,28-23+/t34-,35+/m0/s1
• InChIKey: KRPRXOHHRRMURV-DMGCGTEFSA-N
• XLogP: 9.22
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 156970889) is [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The InChIKey is KRPRXOHHRRMURV-DMGCGTEFSA-N. The full InChI is InChI=1S/C37H65O9P/c1-4-5-6-7-17-22-27-34(38)28-23-18-13-9-11-15-20-25-30-37(40)46-35(32-45-47(41,42)43)31-44-36(39)29-24-19-14-10-8-12-16-21-26-33(2)3/h11,13,15,17-18,22-23,28,33-35,38H,4-10,12,14,16,19-21,24-27,29-32H2,1-3H3,(H2,41,42,43)/b15-11-,18-13-,22-17-,28-23+/t34-,35+/m0/s1.

What are the key properties of [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 684.89 g/mol, XLogP of 9.22, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 156970889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).