[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate

C39H63O10P — CID 134762683

About [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate (PubChem CID 134762683) has the molecular formula C39H63O10P and a molecular weight of 722.90 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] (11E,14E)-heptadeca-11,14-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] (11E,14E)-heptadeca-11,14-dienoate
• PubChem CID: 134762683
• Molecular Formula: C39H63O10P
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.42
• IUPAC Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C39H63O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,10-14,16,18,21,23,25,36-37,40-41H,3-4,9,15,17,19-20,22,24,26-35H2,1-2H3,(H,44,45)/b7-5+,8-6+,12-10+,13-11+,16-14+,21-18+,25-23+/t36-,37?/m0/s1
• InChIKey: QXQXOHFOHNQQNW-KPMYASQYSA-N
• XLogP: 8.71
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.90
LogP ≤ 5	8.71
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'}, {'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] (11E,14E)-heptadeca-11,14-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] (11E,14E)-heptadeca-11,14-dienoate (CID 134762683) is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E)-heptadeca-11,14-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] (11E,14E)-heptadeca-11,14-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] (11E,14E)-heptadeca-11,14-dienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/CC)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] (11E,14E)-heptadeca-11,14-dienoate?

The InChIKey is QXQXOHFOHNQQNW-KPMYASQYSA-N. The full InChI is InChI=1S/C39H63O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,10-14,16,18,21,23,25,36-37,40-41H,3-4,9,15,17,19-20,22,24,26-35H2,1-2H3,(H,44,45)/b7-5+,8-6+,12-10+,13-11+,16-14+,21-18+,25-23+/t36-,37?/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] (11E,14E)-heptadeca-11,14-dienoate?

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate has a molecular weight of 722.90 g/mol, XLogP of 8.71, 32 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] (11E,14E)-heptadeca-11,14-dienoate is sourced from PubChem (CID 134762683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).