[(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate

C46H90NO9P — CID 155721356

About [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate

[(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate (PubChem CID 155721356) has the molecular formula C46H90NO9P and a molecular weight of 832.20 g/mol. Its IUPAC name is [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate
• PubChem CID: 155721356
• Molecular Formula: C46H90NO9P
• Molecular Weight: 832.20 g/mol
• Exact Mass: 831.64
• IUPAC Name: [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(=O)CCCC=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-53-42-44(43-55-57(51,52)54-41-38-47-45(49)36-33-34-39-48)56-46(50)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,44H,3-38,40-43H2,1-2H3,(H,47,49)(H,51,52)/t44-/m0/s1
• InChIKey: CBPWCSZKOPMVNA-SJARJILFSA-N
• XLogP: 13.06
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.20
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

The IUPAC name of [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate (CID 155721356) is [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate.

What is the SMILES notation for [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

The canonical SMILES for [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(=O)CCCC=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

The InChIKey is CBPWCSZKOPMVNA-SJARJILFSA-N. The full InChI is InChI=1S/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-53-42-44(43-55-57(51,52)54-41-38-47-45(49)36-33-34-39-48)56-46(50)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,44H,3-38,40-43H2,1-2H3,(H,47,49)(H,51,52)/t44-/m0/s1.

What are the key properties of [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

[(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate has a molecular weight of 832.20 g/mol, XLogP of 13.06, 47 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[hydroxy-[2-(5-oxopentanoylamino)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] octadecanoate is sourced from PubChem (CID 155721356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).