[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C42H73O9P — CID 156971455

About [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 156971455) has the molecular formula C42H73O9P and a molecular weight of 753.01 g/mol. Its IUPAC name is [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 156971455
• Molecular Formula: C42H73O9P
• Molecular Weight: 753.01 g/mol
• Exact Mass: 752.50
• IUPAC Name: [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H73O9P/c1-4-5-6-7-22-27-32-39(43)33-28-23-18-15-16-19-24-29-34-41(44)49-36-40(37-50-52(46,47)48)51-42(45)35-30-25-20-14-12-10-8-9-11-13-17-21-26-31-38(2)3/h5-6,16,18-19,22-23,27-28,33,38-40,43H,4,7-15,17,20-21,24-26,29-32,34-37H2,1-3H3,(H2,46,47,48)/b6-5-,19-16-,23-18-,27-22-,33-28+/t39?,40-/m1/s1
• InChIKey: PXDSYWKWHSHXNA-MNMZWCHWSA-N
• XLogP: 10.95
• 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	753.01
LogP ≤ 5	10.95
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-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 156971455) is [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is PXDSYWKWHSHXNA-MNMZWCHWSA-N. The full InChI is InChI=1S/C42H73O9P/c1-4-5-6-7-22-27-32-39(43)33-28-23-18-15-16-19-24-29-34-41(44)49-36-40(37-50-52(46,47)48)51-42(45)35-30-25-20-14-12-10-8-9-11-13-17-21-26-31-38(2)3/h5-6,16,18-19,22-23,27-28,33,38-40,43H,4,7-15,17,20-21,24-26,29-32,34-37H2,1-3H3,(H2,46,47,48)/b6-5-,19-16-,23-18-,27-22-,33-28+/t39?,40-/m1/s1.

What are the key properties of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 753.01 g/mol, XLogP of 10.95, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 156971455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).