[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C40H74O14P2 — CID 156978604

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156978604) has the molecular formula C40H74O14P2 and a molecular weight of 840.97 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156978604
• Molecular Formula: C40H74O14P2
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.46
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C40H74O14P2/c1-4-5-21-27-36(41)28-23-18-14-10-8-12-16-20-25-30-40(44)54-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)33-50-39(43)29-24-19-15-11-7-6-9-13-17-22-26-35(2)3/h14,18,23,28,35,37-38,42H,4-13,15-17,19-22,24-27,29-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b18-14-,28-23+/t37-,38+/m0/s1
• InChIKey: BSRRYGPXOHAHHJ-WXDFCBGXSA-N
• XLogP: 9.37
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156978604) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is BSRRYGPXOHAHHJ-WXDFCBGXSA-N. The full InChI is InChI=1S/C40H74O14P2/c1-4-5-21-27-36(41)28-23-18-14-10-8-12-16-20-25-30-40(44)54-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)33-50-39(43)29-24-19-15-11-7-6-9-13-17-22-26-35(2)3/h14,18,23,28,35,37-38,42H,4-13,15-17,19-22,24-27,29-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b18-14-,28-23+/t37-,38+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 840.97 g/mol, XLogP of 9.37, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156978604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).