2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C49H82NO9P — CID 165246173

About 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165246173) has the molecular formula C49H82NO9P and a molecular weight of 860.17 g/mol. Its IUPAC name is 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165246173
• Molecular Formula: C49H82NO9P
• Molecular Weight: 860.17 g/mol
• Exact Mass: 859.57
• IUPAC Name: 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]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)OC(COCCCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C49H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27,29,33,35,46-47H,3-4,6,8-10,12,14-15,20,23,26,28,30-32,34,36-45,50H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,29-27-,35-33-
• InChIKey: LAGWVQWTSBCRFI-XJNDIVNUSA-N
• XLogP: 12.92
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.17
LogP ≤ 5	12.92
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)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165246173) is 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]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)OC(COCCCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is LAGWVQWTSBCRFI-XJNDIVNUSA-N. The full InChI is InChI=1S/C49H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)59-46(44-57-60(54,55)58-45-47(50)49(52)53)43-56-42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27,29,33,35,46-47H,3-4,6,8-10,12,14-15,20,23,26,28,30-32,34,36-45,50H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,29-27-,35-33-.

What are the key properties of 2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(Z)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 860.17 g/mol, XLogP of 12.92, 42 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)-heptadec-9-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165246173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).