[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C45H78O15P2 — CID 156977909

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 156977909) has the molecular formula C45H78O15P2 and a molecular weight of 921.05 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 156977909
• Molecular Formula: C45H78O15P2
• Molecular Weight: 921.05 g/mol
• Exact Mass: 920.48
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C45H78O15P2/c1-4-6-21-29-40(46)31-24-19-20-25-32-41(47)30-23-16-13-14-18-27-34-45(50)60-43(38-59-62(54,55)58-36-42(48)35-57-61(51,52)53)37-56-44(49)33-26-17-12-10-8-7-9-11-15-22-28-39(3)5-2/h6,14,16,18-21,23-25,31-32,39-43,46-48H,4-5,7-13,15,17,22,26-30,33-38H2,1-3H3,(H,54,55)(H2,51,52,53)/b18-14-,20-19-,21-6-,23-16-,31-24+,32-25+/t39?,40-,41+,42-,43+/m0/s1
• InChIKey: WRWYUMYFSMUMIC-LCUIJZBTSA-N
• XLogP: 9.19
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.05
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 156977909) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)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-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is WRWYUMYFSMUMIC-LCUIJZBTSA-N. The full InChI is InChI=1S/C45H78O15P2/c1-4-6-21-29-40(46)31-24-19-20-25-32-41(47)30-23-16-13-14-18-27-34-45(50)60-43(38-59-62(54,55)58-36-42(48)35-57-61(51,52)53)37-56-44(49)33-26-17-12-10-8-7-9-11-15-22-28-39(3)5-2/h6,14,16,18-21,23-25,31-32,39-43,46-48H,4-5,7-13,15,17,22,26-30,33-38H2,1-3H3,(H,54,55)(H2,51,52,53)/b18-14-,20-19-,21-6-,23-16-,31-24+,32-25+/t39?,40-,41+,42-,43+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 921.05 g/mol, XLogP of 9.19, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 156977909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).