(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C34H62NO10P — CID 134775430

About (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134775430) has the molecular formula C34H62NO10P and a molecular weight of 675.84 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134775430
• Molecular Formula: C34H62NO10P
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.41
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C34H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-33(37)45-30(28-43-46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-12-10-8-6-4-2/h9,11,14-15,30-31H,3-8,10,12-13,16-29,35H2,1-2H3,(H,38,39)(H,40,41)/b11-9+,15-14+/t30-,31+/m1/s1
• InChIKey: WDPFKQZSVPUIPY-DLDGREDASA-N
• XLogP: 7.94
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	7.94
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-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134775430) is (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is WDPFKQZSVPUIPY-DLDGREDASA-N. The full InChI is InChI=1S/C34H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-33(37)45-30(28-43-46(40,41)44-29-31(35)34(38)39)27-42-32(36)25-23-21-19-12-10-8-6-4-2/h9,11,14-15,30-31H,3-8,10,12-13,16-29,35H2,1-2H3,(H,38,39)(H,40,41)/b11-9+,15-14+/t30-,31+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 675.84 g/mol, XLogP of 7.94, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134775430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).