(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C54H102NO10P — CID 134730083

About (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134730083) has the molecular formula C54H102NO10P and a molecular weight of 956.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134730083
• Molecular Formula: C54H102NO10P
• Molecular Weight: 956.38 g/mol
• Exact Mass: 955.72
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C54H102NO10P/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/h30,32,38,40,50-51H,3-29,31,33-37,39,41-49,55H2,1-2H3,(H,58,59)(H,60,61)/b32-30+,40-38+/t50-,51+/m1/s1
• InChIKey: FMUMSRKDAGGABO-XJMHKBAZSA-N
• XLogP: 15.74
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.38
LogP ≤ 5	15.74
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-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134730083) is (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is FMUMSRKDAGGABO-XJMHKBAZSA-N. The full InChI is InChI=1S/C54H102NO10P/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/h30,32,38,40,50-51H,3-29,31,33-37,39,41-49,55H2,1-2H3,(H,58,59)(H,60,61)/b32-30+,40-38+/t50-,51+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 956.38 g/mol, XLogP of 15.74, 52 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-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134730083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).