(2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C40H72NO10P — CID 134780940

About (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134780940) has the molecular formula C40H72NO10P and a molecular weight of 757.99 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134780940
• Molecular Formula: C40H72NO10P
• Molecular Weight: 757.99 g/mol
• Exact Mass: 757.49
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,36-37H,3-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b17-16+,20-19+,26-24+/t36-,37-/m0/s1
• InChIKey: YEGAAWMFOVOTNZ-VYNVJDNFSA-N
• XLogP: 10.06
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.99
LogP ≤ 5	10.06
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-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134780940) is (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is YEGAAWMFOVOTNZ-VYNVJDNFSA-N. The full InChI is InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,36-37H,3-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b17-16+,20-19+,26-24+/t36-,37-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 757.99 g/mol, XLogP of 10.06, 37 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-[(2S)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134780940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).