(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C35H66NO10P — CID 134751627

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134751627) has the molecular formula C35H66NO10P and a molecular weight of 691.88 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134751627
• Molecular Formula: C35H66NO10P
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.44
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,31-32H,3-10,12,14-30,36H2,1-2H3,(H,39,40)(H,41,42)/b13-11+/t31-,32+/m1/s1
• InChIKey: NBGNRRAATGNSKO-RIYKZPCRSA-N
• XLogP: 8.56
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134751627) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is NBGNRRAATGNSKO-RIYKZPCRSA-N. The full InChI is InChI=1S/C35H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,31-32H,3-10,12,14-30,36H2,1-2H3,(H,39,40)(H,41,42)/b13-11+/t31-,32+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 691.88 g/mol, XLogP of 8.56, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134751627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).