(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C39H74NO10P — CID 134773505

About (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134773505) has the molecular formula C39H74NO10P and a molecular weight of 747.99 g/mol. Its IUPAC name is (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134773505
• Molecular Formula: C39H74NO10P
• Molecular Weight: 747.99 g/mol
• Exact Mass: 747.51
• IUPAC Name: (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
• InChI: InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h10,12,35-36H,3-9,11,13-34,40H2,1-2H3,(H,43,44)(H,45,46)/b12-10+/t35-,36+/m0/s1
• InChIKey: VLXMABAJMDJJCM-STHWGFMISA-N
• XLogP: 10.12
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.99
LogP ≤ 5	10.12
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-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134773505) is (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is VLXMABAJMDJJCM-STHWGFMISA-N. The full InChI is InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h10,12,35-36H,3-9,11,13-34,40H2,1-2H3,(H,43,44)(H,45,46)/b12-10+/t35-,36+/m0/s1.

What are the key properties of (2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 747.99 g/mol, XLogP of 10.12, 38 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-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134773505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).