(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C54H94NO10P — CID 134772691

About (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134772691) has the molecular formula C54H94NO10P and a molecular weight of 948.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134772691
• Molecular Formula: C54H94NO10P
• Molecular Weight: 948.32 g/mol
• Exact Mass: 947.66
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(57)65-50(48-63-66(60,61)64-49-51(55)54(58)59)47-62-52(56)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,33,35,39,41,50-51H,3-5,7,9-11,13,15-17,19,21-26,28,30-32,34,36-38,40,42-49,55H2,1-2H3,(H,58,59)(H,60,61)/b8-6+,14-12+,20-18+,29-27+,35-33+,41-39+/t50-,51+/m1/s1
• InChIKey: VDTVBIQTTGCRBI-WJHHFTQDSA-N
• XLogP: 14.85
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.32
LogP ≤ 5	14.85
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)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134772691) is (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is VDTVBIQTTGCRBI-WJHHFTQDSA-N. The full InChI is InChI=1S/C54H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(57)65-50(48-63-66(60,61)64-49-51(55)54(58)59)47-62-52(56)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,33,35,39,41,50-51H,3-5,7,9-11,13,15-17,19,21-26,28,30-32,34,36-38,40,42-49,55H2,1-2H3,(H,58,59)(H,60,61)/b8-6+,14-12+,20-18+,29-27+,35-33+,41-39+/t50-,51+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 948.32 g/mol, XLogP of 14.85, 48 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)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134772691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).