[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate

C47H90NO8P — CID 162895397

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate (PubChem CID 162895397) has the molecular formula C47H90NO8P and a molecular weight of 828.21 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate
• PubChem CID: 162895397
• Molecular Formula: C47H90NO8P
• Molecular Weight: 828.21 g/mol
• Exact Mass: 827.64
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,45H,3-13,15,18,20-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1
• InChIKey: RZJCBAYEPWYFTD-WBVITSLISA-N
• XLogP: 13.95
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.21
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate (CID 162895397) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate is CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate?

The InChIKey is RZJCBAYEPWYFTD-WBVITSLISA-N. The full InChI is InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,45H,3-13,15,18,20-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate has a molecular weight of 828.21 g/mol, XLogP of 13.95, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] tetracos-15-enoate is sourced from PubChem (CID 162895397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).