2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C49H88NO9P — CID 165243109

About 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165243109) has the molecular formula C49H88NO9P and a molecular weight of 866.21 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165243109
• Molecular Formula: C49H88NO9P
• Molecular Weight: 866.21 g/mol
• Exact Mass: 865.62
• IUPAC Name: 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C49H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25,27,46-47H,3-4,6,8-10,12,14-16,18,20-21,24,26,28-45,50H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,23-22-,27-25-
• InChIKey: KOAPYIZHBQFOOS-CLCMDRPWSA-N
• XLogP: 13.59
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.21
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	3
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-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165243109) is 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is KOAPYIZHBQFOOS-CLCMDRPWSA-N. The full InChI is InChI=1S/C49H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25,27,46-47H,3-4,6,8-10,12,14-16,18,20-21,24,26,28-45,50H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,23-22-,27-25-.

What are the key properties of 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 866.21 g/mol, XLogP of 13.59, 45 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[3-nonadecoxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165243109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).