[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate

C46H77O10P — CID 134760685

About [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate (PubChem CID 134760685) has the molecular formula C46H77O10P and a molecular weight of 821.09 g/mol. Its IUPAC name is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate.

Molecular Properties

• Compound Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate
• PubChem CID: 134760685
• Molecular Formula: C46H77O10P
• Molecular Weight: 821.09 g/mol
• Exact Mass: 820.53
• IUPAC Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5-8,10-14,16,25,28,30,32,43-44,47-48H,3-4,9,15,17-24,26-27,29,31,33-42H2,1-2H3,(H,51,52)/b7-5+,8-6+,12-10+,13-11+,16-14+,28-25+,32-30+/t43-,44?/m1/s1
• InChIKey: QGCIMBWWVHEJTL-ASCVERIWSA-N
• XLogP: 11.44
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.09
LogP ≤ 5	11.44
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-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate?

The IUPAC name of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate (CID 134760685) is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate.

What is the SMILES notation for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate?

The canonical SMILES for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](O)CO.

What is the InChIKey of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate?

The InChIKey is QGCIMBWWVHEJTL-ASCVERIWSA-N. The full InChI is InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5-8,10-14,16,25,28,30,32,43-44,47-48H,3-4,9,15,17-24,26-27,29,31,33-42H2,1-2H3,(H,51,52)/b7-5+,8-6+,12-10+,13-11+,16-14+,28-25+,32-30+/t43-,44?/m1/s1.

What are the key properties of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate?

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate has a molecular weight of 821.09 g/mol, XLogP of 11.44, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (18E,21E)-tetracosa-18,21-dienoate is sourced from PubChem (CID 134760685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).