(2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C37H64NO10P — CID 134741398

About (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134741398) has the molecular formula C37H64NO10P and a molecular weight of 713.89 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134741398
• Molecular Formula: C37H64NO10P
• Molecular Weight: 713.89 g/mol
• Exact Mass: 713.43
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C37H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-12-10-8-6-4-2/h7,9,13-14,16-17,19-20,33-34H,3-6,8,10-12,15,18,21-32,38H2,1-2H3,(H,41,42)(H,43,44)/b9-7+,14-13+,17-16+,20-19+/t33-,34-/m0/s1
• InChIKey: JLNBRFZNDYBZEE-FDUTUKQCSA-N
• XLogP: 8.66
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.89
LogP ≤ 5	8.66
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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134741398) is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=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-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is JLNBRFZNDYBZEE-FDUTUKQCSA-N. The full InChI is InChI=1S/C37H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-12-10-8-6-4-2/h7,9,13-14,16-17,19-20,33-34H,3-6,8,10-12,15,18,21-32,38H2,1-2H3,(H,41,42)(H,43,44)/b9-7+,14-13+,17-16+,20-19+/t33-,34-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 713.89 g/mol, XLogP of 8.66, 33 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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134741398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).