14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

C53H84O6 — CID 162832471

About 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (PubChem CID 162832471) has the molecular formula C53H84O6 and a molecular weight of 817.25 g/mol. Its IUPAC name is 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.

Molecular Properties

• Compound Name: 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
• PubChem CID: 162832471
• Molecular Formula: C53H84O6
• Molecular Weight: 817.25 g/mol
• Exact Mass: 816.63
• IUPAC Name: 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
• SMILES: CCCC1C2(O)CCC3(CO)C4(C)CCC5(CCCCCC6CCCCC6)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2
• InChI: InChI=1S/C53H84O6/c1-7-14-42-52-25-22-41-48(4)29-28-46(2)26-27-47(3,45(55)56)36-43(46)50(48,24-13-9-12-17-38-15-10-8-11-16-38)31-30-49(41,5)51(52,37-54)32-33-53(42,57)59-44(52)35-40-20-18-39(19-21-40)23-34-58-6/h18-21,38,41-44,54,57H,7-17,22-37H2,1-6H3,(H,55,56)
• InChIKey: XXLWSTYGKARIDK-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.25
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?

The IUPAC name of 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid (CID 162832471) is 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid.

What is the SMILES notation for 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?

The canonical SMILES for 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is CCCC1C2(O)CCC3(CO)C4(C)CCC5(CCCCCC6CCCCC6)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2.

What is the InChIKey of 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?

The InChIKey is XXLWSTYGKARIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O6/c1-7-14-42-52-25-22-41-48(4)29-28-46(2)26-27-47(3,45(55)56)36-43(46)50(48,24-13-9-12-17-38-15-10-8-11-16-38)31-30-49(41,5)51(52,37-54)32-33-53(42,57)59-44(52)35-40-20-18-39(19-21-40)23-34-58-6/h18-21,38,41-44,54,57H,7-17,22-37H2,1-6H3,(H,55,56).

What are the key properties of 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?

14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid has a molecular weight of 817.25 g/mol, XLogP of 12.11, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(5-cyclohexylpentyl)-21-hydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid is sourced from PubChem (CID 162832471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).