(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C41H70NO11P — CID 156984420

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984420) has the molecular formula C41H70NO11P and a molecular weight of 783.98 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984420
• Molecular Formula: C41H70NO11P
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.47
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C41H70NO11P/c1-3-5-7-8-9-10-11-15-18-21-24-27-31-39(44)50-33-37(34-51-54(48,49)52-35-38(42)41(46)47)53-40(45)32-28-25-22-19-16-13-12-14-17-20-23-26-30-36(43)29-6-4-2/h6,12-13,17,19-20,22-23,26,29,36-38,43H,3-5,7-11,14-16,18,21,24-25,27-28,30-35,42H2,1-2H3,(H,46,47)(H,48,49)/b13-12-,20-17-,22-19-,26-23+,29-6-/t36?,37-,38+/m1/s1
• InChIKey: WZEKFGVHZRXJEX-VXYWATGTSA-N
• XLogP: 8.97
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984420) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is WZEKFGVHZRXJEX-VXYWATGTSA-N. The full InChI is InChI=1S/C41H70NO11P/c1-3-5-7-8-9-10-11-15-18-21-24-27-31-39(44)50-33-37(34-51-54(48,49)52-35-38(42)41(46)47)53-40(45)32-28-25-22-19-16-13-12-14-17-20-23-26-30-36(43)29-6-4-2/h6,12-13,17,19-20,22-23,26,29,36-38,43H,3-5,7-11,14-16,18,21,24-25,27-28,30-35,42H2,1-2H3,(H,46,47)(H,48,49)/b13-12-,20-17-,22-19-,26-23+,29-6-/t36?,37-,38+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 783.98 g/mol, XLogP of 8.97, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).