[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C41H71O9P — CID 156971352

About [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 156971352) has the molecular formula C41H71O9P and a molecular weight of 738.98 g/mol. Its IUPAC name is [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 156971352
• Molecular Formula: C41H71O9P
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.48
• IUPAC Name: [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C41H71O9P/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-31-38(42)32-29-34-41(44)50-39(36-49-51(45,46)47)35-48-40(43)33-28-25-22-19-16-13-12-14-17-20-23-26-30-37(2)3/h5-6,8-9,11,15,21,24,27,31,37-39,42H,4,7,10,12-14,16-20,22-23,25-26,28-30,32-36H2,1-3H3,(H2,45,46,47)/b6-5-,9-8-,15-11-,24-21-,31-27+/t38?,39-/m1/s1
• InChIKey: VKBNFTRCBGSULW-YYSKBMJXSA-N
• XLogP: 10.56
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	10.56
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] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 156971352) is [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)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] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is VKBNFTRCBGSULW-YYSKBMJXSA-N. The full InChI is InChI=1S/C41H71O9P/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-31-38(42)32-29-34-41(44)50-39(36-49-51(45,46)47)35-48-40(43)33-28-25-22-19-16-13-12-14-17-20-23-26-30-37(2)3/h5-6,8-9,11,15,21,24,27,31,37-39,42H,4,7,10,12-14,16-20,22-23,25-26,28-30,32-36H2,1-3H3,(H2,45,46,47)/b6-5-,9-8-,15-11-,24-21-,31-27+/t38?,39-/m1/s1.

What are the key properties of [(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 738.98 g/mol, XLogP of 10.56, 34 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] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 156971352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).