(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H88NO10P — CID 131819737

About (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 131819737) has the molecular formula C46H88NO10P and a molecular weight of 846.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 131819737
• Molecular Formula: C46H88NO10P
• Molecular Weight: 846.18 g/mol
• Exact Mass: 845.61
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,42-43H,3-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-/t42-,43+/m1/s1
• InChIKey: OZYHKFOMLVTTTA-MXAADINQSA-N
• XLogP: 12.85
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.18
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 131819737) is (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OZYHKFOMLVTTTA-MXAADINQSA-N. The full InChI is InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,42-43H,3-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-/t42-,43+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 846.18 g/mol, XLogP of 12.85, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 131819737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).