(2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C44H84NO10P — CID 134780553

About (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134780553) has the molecular formula C44H84NO10P and a molecular weight of 818.13 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134780553
• Molecular Formula: C44H84NO10P
• Molecular Weight: 818.13 g/mol
• Exact Mass: 817.58
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,40-41H,3-15,18-39,45H2,1-2H3,(H,48,49)(H,50,51)/b17-16+/t40-,41-/m0/s1
• InChIKey: YATWWORSTFWFGZ-IHKQSALWSA-N
• XLogP: 12.07
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.13
LogP ≤ 5	12.07
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-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134780553) is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=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-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is YATWWORSTFWFGZ-IHKQSALWSA-N. The full InChI is InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,40-41H,3-15,18-39,45H2,1-2H3,(H,48,49)(H,50,51)/b17-16+/t40-,41-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 818.13 g/mol, XLogP of 12.07, 43 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-[(2S)-2-[(E)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134780553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).