(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C38H70NO10P — CID 134723683

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134723683) has the molecular formula C38H70NO10P and a molecular weight of 731.95 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134723683
• Molecular Formula: C38H70NO10P
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.47
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15-17,34-35H,3-12,14,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b15-13+,17-16+/t34-,35+/m1/s1
• InChIKey: CFJHYVYXKFCJKY-BHBXHAMBSA-N
• XLogP: 9.50
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	9.50
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134723683) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCC/C=C/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-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is CFJHYVYXKFCJKY-BHBXHAMBSA-N. The full InChI is InChI=1S/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15-17,34-35H,3-12,14,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b15-13+,17-16+/t34-,35+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 731.95 g/mol, XLogP of 9.50, 36 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-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).