[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate

C35H58N5O11P — CID 91134015

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate (PubChem CID 91134015) has the molecular formula C35H58N5O11P and a molecular weight of 755.85 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate
• PubChem CID: 91134015
• Molecular Formula: C35H58N5O11P
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.39
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C35H58N5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-32(41)47-27-29(28-49-52(45,46)48-26-24-36)50-33(42)21-18-16-19-25-37-30-22-23-31(40(43)44)35-34(30)38-51-39-35/h9-10,22-23,29,37H,2-8,11-21,24-28,36H2,1H3,(H,45,46)/t29-/m1/s1
• InChIKey: QSCVAKOXJPISBN-GDLZYMKVSA-N
• XLogP: 7.69
• TPSA: 228.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate (CID 91134015) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate?

The InChIKey is QSCVAKOXJPISBN-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H58N5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-32(41)47-27-29(28-49-52(45,46)48-26-24-36)50-33(42)21-18-16-19-25-37-30-22-23-31(40(43)44)35-34(30)38-51-39-35/h9-10,22-23,29,37H,2-8,11-21,24-28,36H2,1H3,(H,45,46)/t29-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate has a molecular weight of 755.85 g/mol, XLogP of 7.69, 32 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propyl] octadec-9-enoate is sourced from PubChem (CID 91134015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).