(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C33H62NO10P — CID 52925180

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 52925180) has the molecular formula C33H62NO10P and a molecular weight of 663.83 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 52925180
• Molecular Formula: C33H62NO10P
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.41
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C33H62NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)44-29(27-42-45(39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-16-14-12-10-8-6-4-2/h9,11,29-30H,3-8,10,12-28,34H2,1-2H3,(H,37,38)(H,39,40)/b11-9-/t29-,30+/m1/s1
• InChIKey: AFMVAKLCGPNMFB-GURFRJLFSA-N
• XLogP: 7.78
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	7.78
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-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 52925180) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is AFMVAKLCGPNMFB-GURFRJLFSA-N. The full InChI is InChI=1S/C33H62NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)44-29(27-42-45(39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-16-14-12-10-8-6-4-2/h9,11,29-30H,3-8,10,12-28,34H2,1-2H3,(H,37,38)(H,39,40)/b11-9-/t29-,30+/m1/s1.

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

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 663.83 g/mol, XLogP of 7.78, 32 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-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 52925180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).