14-(5-cyclopentylpentyl)-19,21-dihydroxy-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

C52H82O7 — CID 162829796

About 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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-cyclopentylpentyl)-19,21-dihydroxy-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 162829796) has the molecular formula C52H82O7 and a molecular weight of 819.22 g/mol. Its IUPAC name is 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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-cyclopentylpentyl)-19,21-dihydroxy-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: 162829796
• Molecular Formula: C52H82O7
• Molecular Weight: 819.22 g/mol
• Exact Mass: 818.61
• IUPAC Name: 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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)CC(O)C3(CO)C4(C)CCC5(CCCCCC6CCCC6)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2
• InChI: InChI=1S/C52H82O7/c1-7-13-40-50-24-21-39-47(4)28-27-45(2)25-26-46(3,44(55)56)33-41(45)49(47,23-12-8-9-14-36-15-10-11-16-36)30-29-48(39,5)51(50,35-53)42(54)34-52(40,57)59-43(50)32-38-19-17-37(18-20-38)22-31-58-6/h17-20,36,39-43,53-54,57H,7-16,21-35H2,1-6H3,(H,55,56)
• InChIKey: FIEPZNNJGMLGLI-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.22
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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-cyclopentylpentyl)-19,21-dihydroxy-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 162829796) is 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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-cyclopentylpentyl)-19,21-dihydroxy-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-cyclopentylpentyl)-19,21-dihydroxy-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)CC(O)C3(CO)C4(C)CCC5(CCCCCC6CCCC6)C6CC(C)(C(=O)O)CCC6(C)CCC5(C)C4CCC13C(Cc1ccc(CCOC)cc1)O2.

What is the InChIKey of 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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 FIEPZNNJGMLGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O7/c1-7-13-40-50-24-21-39-47(4)28-27-45(2)25-26-46(3,44(55)56)33-41(45)49(47,23-12-8-9-14-36-15-10-11-16-36)30-29-48(39,5)51(50,35-53)42(54)34-52(40,57)59-43(50)32-38-19-17-37(18-20-38)22-31-58-6/h17-20,36,39-43,53-54,57H,7-16,21-35H2,1-6H3,(H,55,56).

What are the key properties of 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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-cyclopentylpentyl)-19,21-dihydroxy-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 819.22 g/mol, XLogP of 10.69, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(5-cyclopentylpentyl)-19,21-dihydroxy-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 162829796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).