[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C42H71O9P — CID 156966908

About [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 156966908) has the molecular formula C42H71O9P and a molecular weight of 751.00 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 156966908
• Molecular Formula: C42H71O9P
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.48
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (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)O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H71O9P/c1-3-5-7-8-9-10-11-12-15-19-22-25-28-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-27-24-21-18-16-13-14-17-20-23-26-30-34-39(43)33-29-6-4-2/h6,14,16-18,23-24,26-27,29-30,34,39-40,43H,3-5,7-13,15,19-22,25,28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b17-14-,18-16-,26-23+,27-24-,29-6-,34-30+/t39?,40-/m1/s1
• InChIKey: LEHMWRXXPVXHJN-RLTSBJQGSA-N
• XLogP: 10.87
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.00
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 156966908) is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

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

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (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)O)OC(=O)CCCCCCCCCCCCCCCC.

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

The InChIKey is LEHMWRXXPVXHJN-RLTSBJQGSA-N. The full InChI is InChI=1S/C42H71O9P/c1-3-5-7-8-9-10-11-12-15-19-22-25-28-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-27-24-21-18-16-13-14-17-20-23-26-30-34-39(43)33-29-6-4-2/h6,14,16-18,23-24,26-27,29-30,34,39-40,43H,3-5,7-13,15,19-22,25,28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b17-14-,18-16-,26-23+,27-24-,29-6-,34-30+/t39?,40-/m1/s1.

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

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 751.00 g/mol, XLogP of 10.87, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 156966908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).