(2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H90NO10P — CID 134728512

About (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134728512) has the molecular formula C48H90NO10P and a molecular weight of 872.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134728512
• Molecular Formula: C48H90NO10P
• Molecular Weight: 872.22 g/mol
• Exact Mass: 871.63
• IUPAC Name: (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,30,34,36,44-45H,3-26,28-29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b30-27+,36-34+/t44?,45-/m0/s1
• InChIKey: DYNYMGGYTCUXSL-DUIFBBARSA-N
• XLogP: 13.40
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.22
LogP ≤ 5	13.40
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-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134728512) is (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is DYNYMGGYTCUXSL-DUIFBBARSA-N. The full InChI is InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,30,34,36,44-45H,3-26,28-29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b30-27+,36-34+/t44?,45-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 872.22 g/mol, XLogP of 13.40, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134728512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).