2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid

C56H96NO10P — CID 165246067

About 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165246067) has the molecular formula C56H96NO10P and a molecular weight of 974.35 g/mol. Its IUPAC name is 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid
• PubChem CID: 165246067
• Molecular Formula: C56H96NO10P
• Molecular Weight: 974.35 g/mol
• Exact Mass: 973.68
• IUPAC Name: 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C56H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(59)57-53(56(61)62)51-67-68(63,64)66-50-52(58)49-65-55(60)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,33,35,39,41,52-53,58H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-32,34,36-38,40,42-51H2,1-2H3,(H,57,59)(H,61,62)(H,63,64)/b7-5-,13-11-,19-17-,25-23-,29-28-,35-33-,41-39-
• InChIKey: KZYIVGZZVXFIBG-OEUMDSCPSA-N
• XLogP: 15.01
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.35
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165246067) is 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The InChIKey is KZYIVGZZVXFIBG-OEUMDSCPSA-N. The full InChI is InChI=1S/C56H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(59)57-53(56(61)62)51-67-68(63,64)66-50-52(58)49-65-55(60)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,33,35,39,41,52-53,58H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30-32,34,36-38,40,42-51H2,1-2H3,(H,57,59)(H,61,62)(H,63,64)/b7-5-,13-11-,19-17-,25-23-,29-28-,35-33-,41-39-.

What are the key properties of 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 974.35 g/mol, XLogP of 15.01, 49 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165246067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).