[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C44H80O16P2 — CID 156978801

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 156978801) has the molecular formula C44H80O16P2 and a molecular weight of 927.06 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• PubChem CID: 156978801
• Molecular Formula: C44H80O16P2
• Molecular Weight: 927.06 g/mol
• Exact Mass: 926.49
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• SMILES: CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H80O16P2/c1-4-5-20-27-38(45)28-22-17-14-15-18-23-29-41(47)42(48)30-25-32-43(49)56-35-40(36-59-62(54,55)58-34-39(46)33-57-61(51,52)53)60-44(50)31-24-19-13-11-9-7-6-8-10-12-16-21-26-37(2)3/h14-15,17-18,22-23,28-29,37-42,45-48H,4-13,16,19-21,24-27,30-36H2,1-3H3,(H,54,55)(H2,51,52,53)/b17-14-,18-15+,28-22+,29-23+/t38-,39+,40-,41-,42-/m1/s1
• InChIKey: GHGQWFLGKBTQEX-LLODARNHSA-N
• XLogP: 8.22
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.06
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 156978801) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The InChIKey is GHGQWFLGKBTQEX-LLODARNHSA-N. The full InChI is InChI=1S/C44H80O16P2/c1-4-5-20-27-38(45)28-22-17-14-15-18-23-29-41(47)42(48)30-25-32-43(49)56-35-40(36-59-62(54,55)58-34-39(46)33-57-61(51,52)53)60-44(50)31-24-19-13-11-9-7-6-8-10-12-16-21-26-37(2)3/h14-15,17-18,22-23,28-29,37-42,45-48H,4-13,16,19-21,24-27,30-36H2,1-3H3,(H,54,55)(H2,51,52,53)/b17-14-,18-15+,28-22+,29-23+/t38-,39+,40-,41-,42-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 927.06 g/mol, XLogP of 8.22, 41 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 156978801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).