(2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C45H70NO10P — CID 134724232

About (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134724232) has the molecular formula C45H70NO10P and a molecular weight of 816.03 g/mol. Its IUPAC name is (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134724232
• Molecular Formula: C45H70NO10P
• Molecular Weight: 816.03 g/mol
• Exact Mass: 815.47
• IUPAC Name: (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C45H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23,25,28,30,41-42H,3-4,9,15,19,22,24,26-27,29,31-40,46H2,1-2H3,(H,49,50)(H,51,52)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,30-28+/t41?,42-/m1/s1
• InChIKey: CKRSSVCKNCFRDX-NFRZHBJQSA-N
• XLogP: 10.66
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.03
LogP ≤ 5	10.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134724232) is (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is CKRSSVCKNCFRDX-NFRZHBJQSA-N. The full InChI is InChI=1S/C45H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23,25,28,30,41-42H,3-4,9,15,19,22,24,26-27,29,31-40,46H2,1-2H3,(H,49,50)(H,51,52)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,30-28+/t41?,42-/m1/s1.

What are the key properties of (2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 816.03 g/mol, XLogP of 10.66, 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-[[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134724232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).