(2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid

C55H84NO10P — CID 154573170

About (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 154573170) has the molecular formula C55H84NO10P and a molecular weight of 950.25 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 154573170
• Molecular Formula: C55H84NO10P
• Molecular Weight: 950.25 g/mol
• Exact Mass: 949.58
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)O[C@H](COC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C55H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-53(57)63-48-51(49-64-67(61,62)65-50-52(56)55(59)60)66-54(58)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,24-27,30-33,36-39,42-45,51-52H,3-11,16-17,22-23,28-29,34-35,40-41,46-50,56H2,1-2H3,(H,59,60)(H,61,62)/t51-,52+/m1/s1
• InChIKey: BXSXBZZTCXRIND-CECLPTFUSA-N
• XLogP: 13.89
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.25
LogP ≤ 5	13.89
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-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 154573170) is (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)O[C@H](COC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is BXSXBZZTCXRIND-CECLPTFUSA-N. The full InChI is InChI=1S/C55H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-53(57)63-48-51(49-64-67(61,62)65-50-52(56)55(59)60)66-54(58)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,24-27,30-33,36-39,42-45,51-52H,3-11,16-17,22-23,28-29,34-35,40-41,46-50,56H2,1-2H3,(H,59,60)(H,61,62)/t51-,52+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 950.25 g/mol, XLogP of 13.89, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-pentacosa-3,6,9,12,15,18-hexaenoyloxy-2-tetracosa-3,6,9,12,15,18-hexaenoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 154573170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).