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

C51H88NO10P — CID 165311757

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

2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165311757) has the molecular formula C51H88NO10P and a molecular weight of 906.24 g/mol. Its IUPAC name is 2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
• PubChem CID: 165311757
• Molecular Formula: C51H88NO10P
• Molecular Weight: 906.24 g/mol
• Exact Mass: 905.61
• IUPAC Name: 2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C51H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28,30,47-48,53H,3-4,6,8-10,12,14-16,18,20-21,24,27,29,31-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b7-5-,13-11-,19-17-,23-22-,26-25-,30-28-
• InChIKey: VUEBANBTYFCXDS-OBCUDRLASA-N
• XLogP: 13.28
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.24
LogP ≤ 5	13.28
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-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165311757) is 2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is VUEBANBTYFCXDS-OBCUDRLASA-N. The full InChI is InChI=1S/C51H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28,30,47-48,53H,3-4,6,8-10,12,14-16,18,20-21,24,27,29,31-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b7-5-,13-11-,19-17-,23-22-,26-25-,30-28-.

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

2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 906.24 g/mol, XLogP of 13.28, 45 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-nonadecanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165311757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).