pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate

C57H66O10 — CID 58122001

IUPACpentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C57H66O10/c1-8-54(4,49(59)64-35-44-26-16-10-17-27-44)40-56(6,51(61)66-37-46-30-20-12-21-31-46)42-57(7,52(62)67-38-47-32-22-13-23-33-47)41-55(5,50(60)65-36-45-28-18-11-19-29-45)39-53(2,3)48(58)63-34-43-24-14-9-15-25-43/h9-33H,8,34-42H2,1-7H3
InChIKeyJASULJAHHWGSOF-UHFFFAOYSA-N
MW911.15 g/mol
LogP11.73
Rot. Bonds24

About pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate

pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate (PubChem CID 58122001) has the molecular formula C57H66O10 and a molecular weight of 911.15 g/mol. Its IUPAC name is pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate.

Molecular Properties

Compound Namepentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
PubChem CID58122001
Molecular FormulaC57H66O10
Molecular Weight911.15 g/mol
Exact Mass910.47
IUPAC Namepentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C57H66O10/c1-8-54(4,49(59)64-35-44-26-16-10-17-27-44)40-56(6,51(61)66-37-46-30-20-12-21-31-46)42-57(7,52(62)67-38-47-32-22-13-23-33-47)41-55(5,50(60)65-36-45-28-18-11-19-29-45)39-53(2,3)48(58)63-34-43-24-14-9-15-25-43/h9-33H,8,34-42H2,1-7H3
InChIKeyJASULJAHHWGSOF-UHFFFAOYSA-N
XLogP11.73
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The IUPAC name of pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate (CID 58122001) is pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate.
What is the SMILES notation for pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The canonical SMILES for pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The InChIKey is JASULJAHHWGSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66O10/c1-8-54(4,49(59)64-35-44-26-16-10-17-27-44)40-56(6,51(61)66-37-46-30-20-12-21-31-46)42-57(7,52(62)67-38-47-32-22-13-23-33-47)41-55(5,50(60)65-36-45-28-18-11-19-29-45)39-53(2,3)48(58)63-34-43-24-14-9-15-25-43/h9-33H,8,34-42H2,1-7H3.
What are the key properties of pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate has a molecular weight of 911.15 g/mol, XLogP of 11.73, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentabenzyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate is sourced from PubChem (CID 58122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).