[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C46H79O10P — CID 156971683

About [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 156971683) has the molecular formula C46H79O10P and a molecular weight of 823.10 g/mol. Its IUPAC name is [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 156971683
• Molecular Formula: C46H79O10P
• Molecular Weight: 823.10 g/mol
• Exact Mass: 822.54
• IUPAC Name: [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C46H79O10P/c1-4-5-25-33-42(47)35-28-23-24-29-36-43(48)34-27-20-17-18-21-30-37-45(49)54-39-44(40-55-57(51,52)53)56-46(50)38-31-22-16-14-12-10-8-6-7-9-11-13-15-19-26-32-41(2)3/h5,18,20-21,23-25,27-29,35-36,41-44,47-48H,4,6-17,19,22,26,30-34,37-40H2,1-3H3,(H2,51,52,53)/b21-18-,24-23-,25-5-,27-20-,35-28+,36-29+/t42-,43+,44-/m1/s1
• InChIKey: LXYAZRVUMZMNMU-OLKSLBIOSA-N
• XLogP: 11.26
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.10
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 156971683) is [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is LXYAZRVUMZMNMU-OLKSLBIOSA-N. The full InChI is InChI=1S/C46H79O10P/c1-4-5-25-33-42(47)35-28-23-24-29-36-43(48)34-27-20-17-18-21-30-37-45(49)54-39-44(40-55-57(51,52)53)56-46(50)38-31-22-16-14-12-10-8-6-7-9-11-13-15-19-26-32-41(2)3/h5,18,20-21,23-25,27-29,35-36,41-44,47-48H,4,6-17,19,22,26,30-34,37-40H2,1-3H3,(H2,51,52,53)/b21-18-,24-23-,25-5-,27-20-,35-28+,36-29+/t42-,43+,44-/m1/s1.

What are the key properties of [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 823.10 g/mol, XLogP of 11.26, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 156971683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).