(2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H84NO12P — CID 156985452

About (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156985452) has the molecular formula C44H84NO12P and a molecular weight of 850.12 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156985452
• Molecular Formula: C44H84NO12P
• Molecular Weight: 850.12 g/mol
• Exact Mass: 849.57
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H84NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-43(49)57-38(36-55-58(52,53)56-37-39(45)44(50)51)35-54-42(48)33-29-26-22-24-28-32-41(47)40(46)31-27-23-10-8-6-4-2/h23,27,38-41,46-47H,3-22,24-26,28-37,45H2,1-2H3,(H,50,51)(H,52,53)/b27-23-/t38-,39+,40-,41-/m1/s1
• InChIKey: SGCLRAROUBVPTO-ZADNGLJGSA-N
• XLogP: 10.01
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.12
LogP ≤ 5	10.01
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-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156985452) is (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is SGCLRAROUBVPTO-ZADNGLJGSA-N. The full InChI is InChI=1S/C44H84NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-43(49)57-38(36-55-58(52,53)56-37-39(45)44(50)51)35-54-42(48)33-29-26-22-24-28-32-41(47)40(46)31-27-23-10-8-6-4-2/h23,27,38-41,46-47H,3-22,24-26,28-37,45H2,1-2H3,(H,50,51)(H,52,53)/b27-23-/t38-,39+,40-,41-/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 850.12 g/mol, XLogP of 10.01, 43 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-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).