[1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C49H89O8P — CID 138155363

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138155363) has the molecular formula C49H89O8P and a molecular weight of 837.22 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138155363
• Molecular Formula: C49H89O8P
• Molecular Weight: 837.22 g/mol
• Exact Mass: 836.63
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-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)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C49H89O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54-3)45-55-48(50)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,23-24,47H,4-5,7,9-11,13,15-17,19,21-22,25-46H2,1-3H3,(H,52,53)/b8-6-,14-12-,20-18-,24-23-
• InChIKey: FSNYSZBQAPKXIL-QOWFJZTNSA-N
• XLogP: 15.34
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.22
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138155363) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-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)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is FSNYSZBQAPKXIL-QOWFJZTNSA-N. The full InChI is InChI=1S/C49H89O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54-3)45-55-48(50)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,23-24,47H,4-5,7,9-11,13,15-17,19,21-22,25-46H2,1-3H3,(H,52,53)/b8-6-,14-12-,20-18-,24-23-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 837.22 g/mol, XLogP of 15.34, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138155363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).