[1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C53H93O8P — CID 138245553

About [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138245553) has the molecular formula C53H93O8P and a molecular weight of 889.29 g/mol. Its IUPAC name is [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138245553
• Molecular Formula: C53H93O8P
• Molecular Weight: 889.29 g/mol
• Exact Mass: 888.66
• IUPAC Name: [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C53H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,51H,3-4,6,8-10,12,14-15,20-21,26-50H2,1-2H3,(H2,56,57,58)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-
• InChIKey: QMVBNCXJDHKGFJ-WSXCIZDTSA-N
• XLogP: 16.19
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.29
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138245553) is [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)O.

What is the InChIKey of [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is QMVBNCXJDHKGFJ-WSXCIZDTSA-N. The full InChI is InChI=1S/C53H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,51H,3-4,6,8-10,12,14-15,20-21,26-50H2,1-2H3,(H2,56,57,58)/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-.

What are the key properties of [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 889.29 g/mol, XLogP of 16.19, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-phosphonooxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138245553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).