(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C38H68NO10P — CID 134778932

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134778932) has the molecular formula C38H68NO10P and a molecular weight of 729.93 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134778932
• Molecular Formula: C38H68NO10P
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.46
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,16-17,20-21,34-35H,3-9,11,13-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10+,17-16+,21-20+/t34-,35+/m1/s1
• InChIKey: XLSSVIQRPJBLLA-XBFYGFRXSA-N
• XLogP: 9.28
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	9.28
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)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134778932) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is XLSSVIQRPJBLLA-XBFYGFRXSA-N. The full InChI is InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,16-17,20-21,34-35H,3-9,11,13-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10+,17-16+,21-20+/t34-,35+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 729.93 g/mol, XLogP of 9.28, 35 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)-3-[(6E,9E)-octadeca-6,9-dienoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134778932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).