[(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate

C41H76N3O8P — CID 176808983

About [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate

[(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate (PubChem CID 176808983) has the molecular formula C41H76N3O8P and a molecular weight of 770.05 g/mol. Its IUPAC name is [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate.

Molecular Properties

• Compound Name: [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate
• PubChem CID: 176808983
• Molecular Formula: C41H76N3O8P
• Molecular Weight: 770.05 g/mol
• Exact Mass: 769.54
• IUPAC Name: [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)[C@H](CN=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H76N3O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)52-39(37-50-53(47,48)49)38(36-43-44-42)51-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39H,3-10,12,14-16,18,20-37H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-/t38-,39-/m0/s1
• InChIKey: IOCKASWRNMKWLY-SSMZRKRUSA-N
• XLogP: 12.69
• TPSA: 168.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.05
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate?

The IUPAC name of [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate (CID 176808983) is [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate.

What is the SMILES notation for [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate?

The canonical SMILES for [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)[C@H](CN=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate?

The InChIKey is IOCKASWRNMKWLY-SSMZRKRUSA-N. The full InChI is InChI=1S/C41H76N3O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)52-39(37-50-53(47,48)49)38(36-43-44-42)51-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39H,3-10,12,14-16,18,20-37H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-/t38-,39-/m0/s1.

What are the key properties of [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate?

[(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate has a molecular weight of 770.05 g/mol, XLogP of 12.69, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate is sourced from PubChem (CID 176808983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).