[20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate

C55H82O14SSi — CID 157098729

About [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate

[20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate (PubChem CID 157098729) has the molecular formula C55H82O14SSi and a molecular weight of 1027.40 g/mol. Its IUPAC name is [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate.

Molecular Properties

• Compound Name: [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate
• PubChem CID: 157098729
• Molecular Formula: C55H82O14SSi
• Molecular Weight: 1027.40 g/mol
• Exact Mass: 1026.52
• IUPAC Name: [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate
• SMILES: C=C1CC(OC(=O)c2ccccc2)CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1OS(C)(=O)=O)CC(C)C8=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C7C)OC6C5O2)C4O3
• InChI: InChI=1S/C55H82O14SSi/c1-31(30-60-71(10,11)54(6,7)8)23-44-35(5)41-27-37(56)26-39-18-20-43-48(62-39)52-51-50(65-43)49-47(66-51)29-55(67-49,68-52)22-21-40(63-53(57)36-15-13-12-14-16-36)25-33(3)42(69-70(9,58)59)19-17-38-24-32(2)34(4)45(61-38)28-46(41)64-44/h12-16,31-32,35,38-52H,3-4,17-30H2,1-2,5-11H3
• InChIKey: XGJJLUSPRPXGTQ-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.40
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate?

The IUPAC name of [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate (CID 157098729) is [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate.

What is the SMILES notation for [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate?

The canonical SMILES for [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate is C=C1CC(OC(=O)c2ccccc2)CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1OS(C)(=O)=O)CC(C)C8=C)OC(CC(C)CO[Si](C)(C)C(C)(C)C)C7C)OC6C5O2)C4O3.

What is the InChIKey of [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate?

The InChIKey is XGJJLUSPRPXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82O14SSi/c1-31(30-60-71(10,11)54(6,7)8)23-44-35(5)41-27-37(56)26-39-18-20-43-48(62-39)52-51-50(65-43)49-47(66-51)29-55(67-49,68-52)22-21-40(63-53(57)36-15-13-12-14-16-36)25-33(3)42(69-70(9,58)59)19-17-38-24-32(2)34(4)45(61-38)28-46(41)64-44/h12-16,31-32,35,38-52H,3-4,17-30H2,1-2,5-11H3.

What are the key properties of [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate?

[20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate has a molecular weight of 1027.40 g/mol, XLogP of 9.20, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [20-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-14,21-dimethyl-8,15-dimethylidene-9-methylsulfonyloxy-24-oxo-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.112,16.018,22.029,36.031,35]tetracontan-6-yl] benzoate is sourced from PubChem (CID 157098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).