[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate

C44H78NO7P — CID 90436229

About [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate

[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate (PubChem CID 90436229) has the molecular formula C44H78NO7P and a molecular weight of 764.08 g/mol. Its IUPAC name is [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
• PubChem CID: 90436229
• Molecular Formula: C44H78NO7P
• Molecular Weight: 764.08 g/mol
• Exact Mass: 763.55
• IUPAC Name: [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](COP(=O)(O)OCCC)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78NO7P/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-42(52-44(47)40-34-30-29-31-35-40)41(39-51-53(48,49)50-38-6-3)45-43(46)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2/h29-32,34-36,41-42H,4-28,33,37-39H2,1-3H3,(H,45,46)(H,48,49)/b36-32+/t41-,42+/m0/s1
• InChIKey: OLBADDJXEAMZHQ-UHBBEIHQSA-N
• XLogP: 12.98
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.08
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate?

The IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate (CID 90436229) is [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate.

What is the SMILES notation for [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate?

The canonical SMILES for [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](COP(=O)(O)OCCC)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate?

The InChIKey is OLBADDJXEAMZHQ-UHBBEIHQSA-N. The full InChI is InChI=1S/C44H78NO7P/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-36-42(52-44(47)40-34-30-29-31-35-40)41(39-51-53(48,49)50-38-6-3)45-43(46)37-33-28-26-24-22-20-18-16-14-12-10-8-5-2/h29-32,34-36,41-42H,4-28,33,37-39H2,1-3H3,(H,45,46)(H,48,49)/b36-32+/t41-,42+/m0/s1.

What are the key properties of [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate?

[(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate has a molecular weight of 764.08 g/mol, XLogP of 12.98, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-2-(hexadecanoylamino)-1-[hydroxy(propoxy)phosphoryl]oxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 90436229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).