2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C51H88NO9P — CID 165285608

About 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165285608) has the molecular formula C51H88NO9P and a molecular weight of 890.24 g/mol. Its IUPAC name is 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165285608
• Molecular Formula: C51H88NO9P
• Molecular Weight: 890.24 g/mol
• Exact Mass: 889.62
• IUPAC Name: 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C51H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-50(53)61-48(46-59-62(56,57)60-47-49(52)51(54)55)45-58-44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,48-49H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-47,52H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,22-20-,24-23-,29-27-,35-33-
• InChIKey: RAWWFWWVPLCVAO-CCCKQWNUSA-N
• XLogP: 13.93
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.24
LogP ≤ 5	13.93
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-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165285608) is 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RAWWFWWVPLCVAO-CCCKQWNUSA-N. The full InChI is InChI=1S/C51H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-50(53)61-48(46-59-62(56,57)60-47-49(52)51(54)55)45-58-44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,48-49H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-47,52H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,22-20-,24-23-,29-27-,35-33-.

What are the key properties of 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 890.24 g/mol, XLogP of 13.93, 45 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(Z)-henicos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165285608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).