(2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C40H70NO12P — CID 156984297

About (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984297) has the molecular formula C40H70NO12P and a molecular weight of 787.97 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984297
• Molecular Formula: C40H70NO12P
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.46
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H70NO12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-36(42)37(43)28-26-30-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)29-25-23-21-19-16-14-12-10-8-6-4-2/h10-13,17-18,22,24,34-37,42-43H,3-9,14-16,19-21,23,25-33,41H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,13-11-,18-17-,24-22-/t34-,35+,36?,37?/m1/s1
• InChIKey: PEZRGHQCLVHRLN-XZLWZQAASA-N
• XLogP: 7.78
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984297) is (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is PEZRGHQCLVHRLN-XZLWZQAASA-N. The full InChI is InChI=1S/C40H70NO12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-36(42)37(43)28-26-30-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)29-25-23-21-19-16-14-12-10-8-6-4-2/h10-13,17-18,22,24,34-37,42-43H,3-9,14-16,19-21,23,25-33,41H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,13-11-,18-17-,24-22-/t34-,35+,36?,37?/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 787.97 g/mol, XLogP of 7.78, 36 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).