[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate

C59H114O6 — CID 131776489

IUPAC[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-18-23-27-31-34-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-36-29-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-32-28-25-22-20-19-21-24-26-30-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1
InChIKeyKUVILPLZVTWKJX-LXXIDKMWSA-N
MW919.50 g/mol
LogP26.00
Rot. Bonds57

About [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate

[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate (PubChem CID 131776489) has the molecular formula C59H114O6 and a molecular weight of 919.50 g/mol. Its IUPAC name is [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
PubChem CID131776489
Molecular FormulaC59H114O6
Molecular Weight919.50 g/mol
Exact Mass918.86
IUPAC Name[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-18-23-27-31-34-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-36-29-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-32-28-25-22-20-19-21-24-26-30-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1
InChIKeyKUVILPLZVTWKJX-LXXIDKMWSA-N
XLogP26.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms65
Complexity980

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.50
LogP ≤ 526.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate?
The IUPAC name of [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate (CID 131776489) is [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate.
What is the SMILES notation for [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate?
The canonical SMILES for [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate?
The InChIKey is KUVILPLZVTWKJX-LXXIDKMWSA-N. The full InChI is InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-18-23-27-31-34-38-42-46-50-57(60)63-53-56(65-59(62)52-48-44-40-36-29-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-32-28-25-22-20-19-21-24-26-30-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1.
What are the key properties of [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate?
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate has a molecular weight of 919.50 g/mol, XLogP of 26.00, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 131776489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).