[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate

C43H74NO8P — CID 162964098

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 162964098) has the molecular formula C43H74NO8P and a molecular weight of 764.04 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 162964098
• Molecular Formula: C43H74NO8P
• Molecular Weight: 764.04 g/mol
• Exact Mass: 763.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC
• InChI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,27,29,41H,3-4,6,8-10,12,15,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
• InChIKey: SSOGDYNSOWUGNO-VQJSHJPSSA-N
• XLogP: 11.49
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.04
LogP ≤ 5	11.49
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate (CID 162964098) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

The InChIKey is SSOGDYNSOWUGNO-VQJSHJPSSA-N. The full InChI is InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,27,29,41H,3-4,6,8-10,12,15,18,20-21,24-26,28,30-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 764.04 g/mol, XLogP of 11.49, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 162964098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).