3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid

C47H82NO10P — CID 165330375

About 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid

3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid (PubChem CID 165330375) has the molecular formula C47H82NO10P and a molecular weight of 852.14 g/mol. Its IUPAC name is 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid
• PubChem CID: 165330375
• Molecular Formula: C47H82NO10P
• Molecular Weight: 852.14 g/mol
• Exact Mass: 851.57
• IUPAC Name: 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C47H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(50)48-44(47(52)53)42-58-59(54,55)57-41-43(49)40-56-46(51)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,43-44,49H,3-4,6,8-10,12,14-16,18,20,23,26-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,22-21-,25-24-
• InChIKey: YQLPCVURDAUODC-DXYSBNJOSA-N
• XLogP: 11.95
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.14
LogP ≤ 5	11.95
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 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

The IUPAC name of 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid (CID 165330375) is 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

The InChIKey is YQLPCVURDAUODC-DXYSBNJOSA-N. The full InChI is InChI=1S/C47H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(50)48-44(47(52)53)42-58-59(54,55)57-41-43(49)40-56-46(51)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,43-44,49H,3-4,6,8-10,12,14-16,18,20,23,26-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,22-21-,25-24-.

What are the key properties of 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid has a molecular weight of 852.14 g/mol, XLogP of 11.95, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165330375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).