(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C39H66NO10P — CID 134720885

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134720885) has the molecular formula C39H66NO10P and a molecular weight of 739.93 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134720885
• Molecular Formula: C39H66NO10P
• Molecular Weight: 739.93 g/mol
• Exact Mass: 739.44
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C39H66NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,9,11-15,17-18,35-36H,3-4,6,8,10,16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5+,11-9+,14-12+,15-13+,18-17+/t35-,36+/m1/s1
• InChIKey: BGTQREWZDCTQBC-FWOMYVRYSA-N
• XLogP: 9.22
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.93
LogP ≤ 5	9.22
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-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134720885) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is BGTQREWZDCTQBC-FWOMYVRYSA-N. The full InChI is InChI=1S/C39H66NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,9,11-15,17-18,35-36H,3-4,6,8,10,16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5+,11-9+,14-12+,15-13+,18-17+/t35-,36+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 739.93 g/mol, XLogP of 9.22, 34 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)-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134720885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).