[2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate

C47H64O14S — CID 75011224

About [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate

[2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 75011224) has the molecular formula C47H64O14S and a molecular weight of 885.08 g/mol. Its IUPAC name is [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate
• PubChem CID: 75011224
• Molecular Formula: C47H64O14S
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.40
• IUPAC Name: [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate
• SMILES: C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)COS(=O)(=O)c1ccc(C)cc1)C8OC)OC7C6O3)C5O4
• InChI: InChI=1S/C47H64O14S/c1-24-6-10-33(11-7-24)62(50,51)53-23-29(49)20-39-41(52-5)34-19-28(48)18-31-9-13-36-42(56-31)46-45-44(58-36)43-40(59-45)22-47(60-43,61-46)15-14-32-17-26(3)35(54-32)12-8-30-16-25(2)27(4)37(55-30)21-38(34)57-39/h6-7,10-11,25,29-32,34-46,49H,3-4,8-9,12-23H2,1-2,5H3
• InChIKey: QVJNXVPLSXEANR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 163.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate (CID 75011224) is [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)COS(=O)(=O)c1ccc(C)cc1)C8OC)OC7C6O3)C5O4.

What is the InChIKey of [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate?

The InChIKey is QVJNXVPLSXEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O14S/c1-24-6-10-33(11-7-24)62(50,51)53-23-29(49)20-39-41(52-5)34-19-28(48)18-31-9-13-36-42(56-31)46-45-44(58-36)43-40(59-45)22-47(60-43,61-46)15-14-32-17-26(3)35(54-32)12-8-30-16-25(2)27(4)37(55-30)21-38(34)57-39/h6-7,10-11,25,29-32,34-46,49H,3-4,8-9,12-23H2,1-2,5H3.

What are the key properties of [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate?

[2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 885.08 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 75011224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).