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

C47H82O15P2 — CID 156978947

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(17-methyloctadecanoyloxy)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-(17-methyloctadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 156978947) has the molecular formula C47H82O15P2 and a molecular weight of 949.11 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(17-methyloctadecanoyloxy)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-(17-methyloctadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 156978947
• Molecular Formula: C47H82O15P2
• Molecular Weight: 949.11 g/mol
• Exact Mass: 948.51
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(17-methyloctadecanoyloxy)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)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C47H82O15P2/c1-4-5-23-31-42(48)33-26-21-22-27-34-43(49)32-25-18-15-16-20-29-36-47(52)62-45(40-61-64(56,57)60-38-44(50)37-59-63(53,54)55)39-58-46(51)35-28-19-14-12-10-8-6-7-9-11-13-17-24-30-41(2)3/h5,16,18,20-23,25-27,33-34,41-45,48-50H,4,6-15,17,19,24,28-32,35-40H2,1-3H3,(H,56,57)(H2,53,54,55)/b20-16-,22-21-,23-5-,25-18-,33-26+,34-27+/t42-,43+,44-,45+/m0/s1
• InChIKey: YUOWLNMWHCXMAV-IBIHWAKRSA-N
• XLogP: 9.97
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.11
LogP ≤ 5	9.97
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-(17-methyloctadecanoyloxy)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-(17-methyloctadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 156978947) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(17-methyloctadecanoyloxy)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-(17-methyloctadecanoyloxy)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-(17-methyloctadecanoyloxy)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)CCCCCCCCCCCCCCCC(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-(17-methyloctadecanoyloxy)propan-2-yl] (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is YUOWLNMWHCXMAV-IBIHWAKRSA-N. The full InChI is InChI=1S/C47H82O15P2/c1-4-5-23-31-42(48)33-26-21-22-27-34-43(49)32-25-18-15-16-20-29-36-47(52)62-45(40-61-64(56,57)60-38-44(50)37-59-63(53,54)55)39-58-46(51)35-28-19-14-12-10-8-6-7-9-11-13-17-24-30-41(2)3/h5,16,18,20-23,25-27,33-34,41-45,48-50H,4,6-15,17,19,24,28-32,35-40H2,1-3H3,(H,56,57)(H2,53,54,55)/b20-16-,22-21-,23-5-,25-18-,33-26+,34-27+/t42-,43+,44-,45+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(17-methyloctadecanoyloxy)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-(17-methyloctadecanoyloxy)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 949.11 g/mol, XLogP of 9.97, 42 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-(17-methyloctadecanoyloxy)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 156978947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).