(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C45H84NO10P — CID 134779474

About (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134779474) has the molecular formula C45H84NO10P and a molecular weight of 830.14 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134779474
• Molecular Formula: C45H84NO10P
• Molecular Weight: 830.14 g/mol
• Exact Mass: 829.58
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,26,28,41-42H,3-17,19-21,23-25,27,29-40,46H2,1-2H3,(H,49,50)(H,51,52)/b22-18+,28-26+/t41-,42+/m1/s1
• InChIKey: XQOOKGOWTJQRME-DZVXBAOHSA-N
• XLogP: 12.23
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.14
LogP ≤ 5	12.23
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-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134779474) is (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XQOOKGOWTJQRME-DZVXBAOHSA-N. The full InChI is InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,26,28,41-42H,3-17,19-21,23-25,27,29-40,46H2,1-2H3,(H,49,50)(H,51,52)/b22-18+,28-26+/t41-,42+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 830.14 g/mol, XLogP of 12.23, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134779474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).