(2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C43H76NO10P — CID 134743930

About (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134743930) has the molecular formula C43H76NO10P and a molecular weight of 798.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134743930
• Molecular Formula: C43H76NO10P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.52
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]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)CCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,39-40H,3-9,14-15,20-38,44H2,1-2H3,(H,47,48)(H,49,50)/b12-10+,13-11+,18-16+,19-17+/t39-,40+/m1/s1
• InChIKey: KJAIOOVCZQKXQK-MONOVTDSSA-N
• XLogP: 11.00
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	11.00
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-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134743930) is (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]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)CCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is KJAIOOVCZQKXQK-MONOVTDSSA-N. The full InChI is InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,39-40H,3-9,14-15,20-38,44H2,1-2H3,(H,47,48)(H,49,50)/b12-10+,13-11+,18-16+,19-17+/t39-,40+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 798.05 g/mol, XLogP of 11.00, 39 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-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134743930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).