[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C42H71O10P — CID 156966894

About [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156966894) has the molecular formula C42H71O10P and a molecular weight of 766.99 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 156966894
• Molecular Formula: C42H71O10P
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.48
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H71O10P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-28-35-42(46)52-40(37-51-53(47,48)49)36-50-41(45)34-29-23-27-33-39(44)32-26-21-18-16-17-20-25-31-38(43)30-24-6-4-2/h6,17-18,20-21,24-27,31-33,38-40,43-44H,3-5,7-16,19,22-23,28-30,34-37H2,1-2H3,(H2,47,48,49)/b20-17-,21-18-,24-6-,31-25+,32-26+,33-27-/t38-,39-,40-/m1/s1
• InChIKey: OIXQGZCEVOBUNV-JKTTYYKSSA-N
• XLogP: 9.84
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	9.84
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-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156966894) is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is OIXQGZCEVOBUNV-JKTTYYKSSA-N. The full InChI is InChI=1S/C42H71O10P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-28-35-42(46)52-40(37-51-53(47,48)49)36-50-41(45)34-29-23-27-33-39(44)32-26-21-18-16-17-20-25-31-38(43)30-24-6-4-2/h6,17-18,20-21,24-27,31-33,38-40,43-44H,3-5,7-16,19,22-23,28-30,34-37H2,1-2H3,(H2,47,48,49)/b20-17-,21-18-,24-6-,31-25+,32-26+,33-27-/t38-,39-,40-/m1/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 766.99 g/mol, XLogP of 9.84, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 156966894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).