(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H82NO10P — CID 134765155

About (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134765155) has the molecular formula C44H82NO10P and a molecular weight of 816.11 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 134765155
• Molecular Formula: C44H82NO10P
• Molecular Weight: 816.11 g/mol
• Exact Mass: 815.57
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,18,21,40-41H,3-13,15,17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b16-14+,21-18+/t40-,41+/m1/s1
• InChIKey: RTWSOCWWFPVISB-RVDSFKTASA-N
• XLogP: 11.84
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.11
LogP ≤ 5	11.84
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': '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)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 134765155) is (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is RTWSOCWWFPVISB-RVDSFKTASA-N. The full InChI is InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,18,21,40-41H,3-13,15,17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b16-14+,21-18+/t40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 816.11 g/mol, XLogP of 11.84, 42 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-icosanoyloxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134765155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).