(2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C47H86NO10P — CID 134725724

About (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134725724) has the molecular formula C47H86NO10P and a molecular weight of 856.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134725724
• Molecular Formula: C47H86NO10P
• Molecular Weight: 856.18 g/mol
• Exact Mass: 855.60
• IUPAC Name: (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C47H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16-19,43-44H,3-9,11,13-15,20-42,48H2,1-2H3,(H,51,52)(H,53,54)/b12-10+,18-16+,19-17+/t43-,44-/m0/s1
• InChIKey: CYQHMYSEMSZQKG-ZDLFFCEHSA-N
• XLogP: 12.79
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.18
LogP ≤ 5	12.79
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-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134725724) is (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is CYQHMYSEMSZQKG-ZDLFFCEHSA-N. The full InChI is InChI=1S/C47H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16-19,43-44H,3-9,11,13-15,20-42,48H2,1-2H3,(H,51,52)(H,53,54)/b12-10+,18-16+,19-17+/t43-,44-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 856.18 g/mol, XLogP of 12.79, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2S)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134725724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).