(2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C35H62NO10P — CID 134719693

About (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134719693) has the molecular formula C35H62NO10P and a molecular weight of 687.85 g/mol. Its IUPAC name is (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134719693
• Molecular Formula: C35H62NO10P
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.41
• IUPAC Name: (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C35H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-20-12-10-8-6-4-2/h11,13,15-16,18-19,31-32H,3-10,12,14,17,20-30,36H2,1-2H3,(H,39,40)(H,41,42)/b13-11+,16-15+,19-18+/t31-,32+/m0/s1
• InChIKey: AVRHTJZVDBKXAL-IHTZYYQHSA-N
• XLogP: 8.11
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	8.11
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 (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134719693) is (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](N)C(=O)O)OC(=O)CCCCCCCCCC.

What is the InChIKey of (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is AVRHTJZVDBKXAL-IHTZYYQHSA-N. The full InChI is InChI=1S/C35H62NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-20-12-10-8-6-4-2/h11,13,15-16,18-19,31-32H,3-10,12,14,17,20-30,36H2,1-2H3,(H,39,40)(H,41,42)/b13-11+,16-15+,19-18+/t31-,32+/m0/s1.

What are the key properties of (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 687.85 g/mol, XLogP of 8.11, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[hydroxy-[(2S)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134719693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).