(2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C43H70NO10P — CID 134727117

About (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134727117) has the molecular formula C43H70NO10P and a molecular weight of 792.00 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134727117
• Molecular Formula: C43H70NO10P
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.47
• IUPAC Name: (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C43H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10,12,14-22,25,39-40H,3-5,7,9,11,13,23-24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/b8-6+,12-10+,16-14+,17-15+,19-18+,21-20+,25-22+/t39?,40-/m1/s1
• InChIKey: DLONUGULBUNJOD-GYMAKLINSA-N
• XLogP: 10.33
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	10.33
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134727117) is (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is DLONUGULBUNJOD-GYMAKLINSA-N. The full InChI is InChI=1S/C43H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10,12,14-22,25,39-40H,3-5,7,9,11,13,23-24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/b8-6+,12-10+,16-14+,17-15+,19-18+,21-20+,25-22+/t39?,40-/m1/s1.

What are the key properties of (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 792.00 g/mol, XLogP of 10.33, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134727117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).