(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C45H80NO10P — CID 134782509

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134782509) has the molecular formula C45H80NO10P and a molecular weight of 826.11 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134782509
• Molecular Formula: C45H80NO10P
• Molecular Weight: 826.11 g/mol
• Exact Mass: 825.55
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,25,27,41-42H,3-6,8,10-12,14,16-18,20,22-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b9-7+,15-13+,21-19+,27-25+/t41-,42+/m1/s1
• InChIKey: YTBFIEXQXRXXBD-AUNXWGLUSA-N
• XLogP: 11.78
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.11
LogP ≤ 5	11.78
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-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134782509) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is YTBFIEXQXRXXBD-AUNXWGLUSA-N. The full InChI is InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,25,27,41-42H,3-6,8,10-12,14,16-18,20,22-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b9-7+,15-13+,21-19+,27-25+/t41-,42+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 826.11 g/mol, XLogP of 11.78, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134782509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).