(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C40H66NO11P — CID 156984320

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984320) has the molecular formula C40H66NO11P and a molecular weight of 767.94 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984320
• Molecular Formula: C40H66NO11P
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.44
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H66NO11P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-35(42)29-27-31-39(44)52-36(33-50-53(47,48)51-34-37(41)40(45)46)32-49-38(43)30-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,25,28,35-37,42H,3-4,6,8-9,14-15,17,19-20,22,24,26-27,29-34,41H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,12-10-,13-11-,18-16-,23-21-,28-25+/t35?,36-,37+/m1/s1
• InChIKey: BSNWWQBYKVCHPS-OFNGEIRWSA-N
• XLogP: 8.36
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	8.36
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-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156984320) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is BSNWWQBYKVCHPS-OFNGEIRWSA-N. The full InChI is InChI=1S/C40H66NO11P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-35(42)29-27-31-39(44)52-36(33-50-53(47,48)51-34-37(41)40(45)46)32-49-38(43)30-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,25,28,35-37,42H,3-4,6,8-9,14-15,17,19-20,22,24,26-27,29-34,41H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,12-10-,13-11-,18-16-,23-21-,28-25+/t35?,36-,37+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 767.94 g/mol, XLogP of 8.36, 34 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-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).