[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate

C40H65O10P — CID 134737439

About [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate (PubChem CID 134737439) has the molecular formula C40H65O10P and a molecular weight of 736.92 g/mol. Its IUPAC name is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate
• PubChem CID: 134737439
• Molecular Formula: C40H65O10P
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.43
• IUPAC Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C40H65O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,10-17,19,22,24,26,37-38,41-42H,3-5,7,9,18,20-21,23,25,27-36H2,1-2H3,(H,45,46)/b8-6+,12-10+,13-11+,16-14+,17-15+,22-19+,26-24+/t37-,38?/m0/s1
• InChIKey: ICJRQCGNFKKQEP-IYAYDNLVSA-N
• XLogP: 9.10
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	9.10
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate?

The IUPAC name of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate (CID 134737439) is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate.

What is the SMILES notation for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate?

The canonical SMILES for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C=C/CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate?

The InChIKey is ICJRQCGNFKKQEP-IYAYDNLVSA-N. The full InChI is InChI=1S/C40H65O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,10-17,19,22,24,26,37-38,41-42H,3-5,7,9,18,20-21,23,25,27-36H2,1-2H3,(H,45,46)/b8-6+,12-10+,13-11+,16-14+,17-15+,22-19+,26-24+/t37-,38?/m0/s1.

What are the key properties of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate?

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate has a molecular weight of 736.92 g/mol, XLogP of 9.10, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (10E,12E)-octadeca-10,12-dienoate is sourced from PubChem (CID 134737439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).