[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C46H80O14P2 — CID 156978842

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 156978842) has the molecular formula C46H80O14P2 and a molecular weight of 919.08 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 156978842
• Molecular Formula: C46H80O14P2
• Molecular Weight: 919.08 g/mol
• Exact Mass: 918.50
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C46H80O14P2/c1-4-5-27-33-42(47)34-29-24-20-16-12-7-6-8-13-17-21-25-30-35-45(49)56-39-44(40-59-62(54,55)58-38-43(48)37-57-61(51,52)53)60-46(50)36-31-26-22-18-14-10-9-11-15-19-23-28-32-41(2)3/h5,7-8,12-13,20-21,24-25,27,29,34,41-44,47-48H,4,6,9-11,14-19,22-23,26,28,30-33,35-40H2,1-3H3,(H,54,55)(H2,51,52,53)/b12-7-,13-8-,24-20+,25-21-,27-5-,34-29+/t42?,43-,44+/m0/s1
• InChIKey: PFDQNKHPCMYLBT-NZPUTYMLSA-N
• XLogP: 10.61
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.08
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 156978842) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=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] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is PFDQNKHPCMYLBT-NZPUTYMLSA-N. The full InChI is InChI=1S/C46H80O14P2/c1-4-5-27-33-42(47)34-29-24-20-16-12-7-6-8-13-17-21-25-30-35-45(49)56-39-44(40-59-62(54,55)58-38-43(48)37-57-61(51,52)53)60-46(50)36-31-26-22-18-14-10-9-11-15-19-23-28-32-41(2)3/h5,7-8,12-13,20-21,24-25,27,29,34,41-44,47-48H,4,6,9-11,14-19,22-23,26,28,30-33,35-40H2,1-3H3,(H,54,55)(H2,51,52,53)/b12-7-,13-8-,24-20+,25-21-,27-5-,34-29+/t42?,43-,44+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 919.08 g/mol, XLogP of 10.61, 41 rotatable bonds, 5 hydrogen bond donors, and 11 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] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 156978842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).