(2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H74NO10P — CID 134779973

About (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134779973) has the molecular formula C46H74NO10P and a molecular weight of 832.07 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134779973
• Molecular Formula: C46H74NO10P
• Molecular Weight: 832.07 g/mol
• Exact Mass: 831.51
• IUPAC Name: (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-25,27-29,32,34,42-43H,3-4,6,8-10,12,14-16,19,22,26,30-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,13-11+,18-17+,21-20+,24-23+,28-25+,29-27+,34-32+/t42?,43-/m0/s1
• InChIKey: XVDXYQAPBKAOQJ-WBVAVJHRSA-N
• XLogP: 11.28
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.07
LogP ≤ 5	11.28
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-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134779973) is (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XVDXYQAPBKAOQJ-WBVAVJHRSA-N. The full InChI is InChI=1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-25,27-29,32,34,42-43H,3-4,6,8-10,12,14-16,19,22,26,30-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,13-11+,18-17+,21-20+,24-23+,28-25+,29-27+,34-32+/t42?,43-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 832.07 g/mol, XLogP of 11.28, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134779973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).