(2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H72NO10P — CID 134781566

About (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134781566) has the molecular formula C42H72NO10P and a molecular weight of 782.01 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134781566
• Molecular Formula: C42H72NO10P
• Molecular Weight: 782.01 g/mol
• Exact Mass: 781.49
• IUPAC Name: (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,28,30,38-39H,3-10,12,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11+,17-16+,20-19+,24-22+,30-28+/t38-,39-/m0/s1
• InChIKey: YKQOKWQJPKNQPT-LDSYRFRISA-N
• XLogP: 10.39
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.01
LogP ≤ 5	10.39
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-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134781566) is (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is YKQOKWQJPKNQPT-LDSYRFRISA-N. The full InChI is InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,28,30,38-39H,3-10,12,14-15,18,21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11+,17-16+,20-19+,24-22+,30-28+/t38-,39-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 782.01 g/mol, XLogP of 10.39, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2S)-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134781566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).