[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate

C48H94NO8P — CID 134784658

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate (PubChem CID 134784658) has the molecular formula C48H94NO8P and a molecular weight of 844.25 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 134784658
• Molecular Formula: C48H94NO8P
• Molecular Weight: 844.25 g/mol
• Exact Mass: 843.67
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H94NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49)44-54-47(50)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h28,30,46H,3-27,29,31-45,49H2,1-2H3,(H,52,53)/b30-28+/t46-/m1/s1
• InChIKey: ZMDXVZHEGDAWFH-KPJVLLOXSA-N
• XLogP: 14.56
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.25
LogP ≤ 5	14.56
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-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate (CID 134784658) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate is CCCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate?

The InChIKey is ZMDXVZHEGDAWFH-KPJVLLOXSA-N. The full InChI is InChI=1S/C48H94NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49)44-54-47(50)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h28,30,46H,3-27,29,31-45,49H2,1-2H3,(H,52,53)/b30-28+/t46-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate has a molecular weight of 844.25 g/mol, XLogP of 14.56, 47 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-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134784658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).