(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H78NO11P — CID 156985562

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985562) has the molecular formula C46H78NO11P and a molecular weight of 852.10 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985562
• Molecular Formula: C46H78NO11P
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.53
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H78NO11P/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-41(48)4-2/h11-12,16-18,20,24,26-27,29,32,35,41-43,48H,3-10,13-15,19,21-23,25,28,30-31,33-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b12-11-,18-16-,20-17-,27-24-,29-26-,35-32+/t41-,42+,43-/m0/s1
• InChIKey: GONOKMBWGSZPDE-ZDMAKSSPSA-N
• XLogP: 10.70
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	10.70
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)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985562) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is GONOKMBWGSZPDE-ZDMAKSSPSA-N. The full InChI is InChI=1S/C46H78NO11P/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-41(48)4-2/h11-12,16-18,20,24,26-27,29,32,35,41-43,48H,3-10,13-15,19,21-23,25,28,30-31,33-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b12-11-,18-16-,20-17-,27-24-,29-26-,35-32+/t41-,42+,43-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 852.10 g/mol, XLogP of 10.70, 40 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)-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).