(2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H76NO10P — CID 134771457

About (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134771457) has the molecular formula C46H76NO10P and a molecular weight of 834.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134771457
• Molecular Formula: C46H76NO10P
• Molecular Weight: 834.09 g/mol
• Exact Mass: 833.52
• IUPAC Name: (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H76NO10P/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/h5-8,10-14,16,25,28,30,32,42-43H,3-4,9,15,17-24,26-27,29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,8-6+,12-10+,13-11+,16-14+,28-25+,32-30+/t42?,43-/m0/s1
• InChIKey: USAXEJHEVHHAQO-XPFKBOGOSA-N
• XLogP: 11.50
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.09
LogP ≤ 5	11.50
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 (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134771457) is (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is USAXEJHEVHHAQO-XPFKBOGOSA-N. The full InChI is InChI=1S/C46H76NO10P/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/h5-8,10-14,16,25,28,30,32,42-43H,3-4,9,15,17-24,26-27,29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,8-6+,12-10+,13-11+,16-14+,28-25+,32-30+/t42?,43-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 834.09 g/mol, XLogP of 11.50, 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-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134771457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).