(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C43H82NO9P — CID 52926247

About (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 52926247) has the molecular formula C43H82NO9P and a molecular weight of 788.10 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 52926247
• Molecular Formula: C43H82NO9P
• Molecular Weight: 788.10 g/mol
• Exact Mass: 787.57
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,34,36,40-41H,3-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b18-16-,36-34-/t40-,41+/m1/s1
• InChIKey: JIVCCWGJYHWJAU-NIKGOBDMSA-N
• XLogP: 12.27
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.10
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 52926247) is (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is JIVCCWGJYHWJAU-NIKGOBDMSA-N. The full InChI is InChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,34,36,40-41H,3-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b18-16-,36-34-/t40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 788.10 g/mol, XLogP of 12.27, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 52926247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).