(2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H74NO12P — CID 156984536

About (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984536) has the molecular formula C42H74NO12P and a molecular weight of 816.02 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984536
• Molecular Formula: C42H74NO12P
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.49
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C42H74NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40(46)52-33-36(34-53-56(50,51)54-35-37(43)42(48)49)55-41(47)32-28-30-39(45)38(44)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,36-39,44-45H,3-5,7,9-11,13,15-17,19,21-23,25,27-35,43H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,20-18-,26-24-/t36-,37+,38-,39-/m1/s1
• InChIKey: RJUNLOBMLKJYFL-ITJLCULYSA-N
• XLogP: 8.56
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	8.56
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)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984536) is (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RJUNLOBMLKJYFL-ITJLCULYSA-N. The full InChI is InChI=1S/C42H74NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40(46)52-33-36(34-53-56(50,51)54-35-37(43)42(48)49)55-41(47)32-28-30-39(45)38(44)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,36-39,44-45H,3-5,7,9-11,13,15-17,19,21-23,25,27-35,43H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,20-18-,26-24-/t36-,37+,38-,39-/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 816.02 g/mol, XLogP of 8.56, 38 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)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).