[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C41H73O9P — CID 156971304

About [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 156971304) has the molecular formula C41H73O9P and a molecular weight of 741.00 g/mol. Its IUPAC name is [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• PubChem CID: 156971304
• Molecular Formula: C41H73O9P
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.50
• IUPAC Name: [(2R)-1-(16-methylheptadecanoyloxy)-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)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C41H73O9P/c1-4-5-6-7-21-26-31-38(42)32-27-22-17-14-15-19-24-29-34-41(44)50-39(36-49-51(45,46)47)35-48-40(43)33-28-23-18-13-11-9-8-10-12-16-20-25-30-37(2)3/h15,17,19,21-22,26-27,32,37-39,42H,4-14,16,18,20,23-25,28-31,33-36H2,1-3H3,(H2,45,46,47)/b19-15-,22-17-,26-21-,32-27+/t38-,39+/m0/s1
• InChIKey: UQLKICYRGHBKEJ-QJEJZLEASA-N
• XLogP: 10.78
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	10.78
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-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 156971304) is [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-(16-methylheptadecanoyloxy)-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)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The InChIKey is UQLKICYRGHBKEJ-QJEJZLEASA-N. The full InChI is InChI=1S/C41H73O9P/c1-4-5-6-7-21-26-31-38(42)32-27-22-17-14-15-19-24-29-34-41(44)50-39(36-49-51(45,46)47)35-48-40(43)33-28-23-18-13-11-9-8-10-12-16-20-25-30-37(2)3/h15,17,19,21-22,26-27,32,37-39,42H,4-14,16,18,20,23-25,28-31,33-36H2,1-3H3,(H2,45,46,47)/b19-15-,22-17-,26-21-,32-27+/t38-,39+/m0/s1.

What are the key properties of [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 741.00 g/mol, XLogP of 10.78, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 156971304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).