[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate

C41H75O10P — CID 134777186

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 134777186) has the molecular formula C41H75O10P and a molecular weight of 759.01 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate
• PubChem CID: 134777186
• Molecular Formula: C41H75O10P
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.51
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,38-39,42-43H,3-9,11,13-15,20-37H2,1-2H3,(H,46,47)/b12-10+,18-16+,19-17+/t38-,39+/m0/s1
• InChIKey: WUICUUZYUCCOQJ-JULCQJLFSA-N
• XLogP: 10.39
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate (CID 134777186) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate?

The InChIKey is WUICUUZYUCCOQJ-JULCQJLFSA-N. The full InChI is InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,38-39,42-43H,3-9,11,13-15,20-37H2,1-2H3,(H,46,47)/b12-10+,18-16+,19-17+/t38-,39+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 759.01 g/mol, XLogP of 10.39, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 134777186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).