(2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C41H72NO10P — CID 134723583

About (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134723583) has the molecular formula C41H72NO10P and a molecular weight of 770.00 g/mol. Its IUPAC name is (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134723583
• Molecular Formula: C41H72NO10P
• Molecular Weight: 770.00 g/mol
• Exact Mass: 769.49
• IUPAC Name: (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C41H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h12,14,17-18,20-21,24,26,37-38H,3-11,13,15-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b14-12+,18-17+,21-20+,26-24+/t37-,38+/m0/s1
• InChIKey: CEPOXOPWDKSWQQ-NDODIHGKSA-N
• XLogP: 10.22
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.00
LogP ≤ 5	10.22
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 (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134723583) is (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is CEPOXOPWDKSWQQ-NDODIHGKSA-N. The full InChI is InChI=1S/C41H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h12,14,17-18,20-21,24,26,37-38H,3-11,13,15-16,19,22-23,25,27-36,42H2,1-2H3,(H,45,46)(H,47,48)/b14-12+,18-17+,21-20+,26-24+/t37-,38+/m0/s1.

What are the key properties of (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 770.00 g/mol, XLogP of 10.22, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[hydroxy-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134723583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).