(1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid

C52H80O6 — CID 162828208

About (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid

(1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (PubChem CID 162828208) has the molecular formula C52H80O6 and a molecular weight of 801.21 g/mol. Its IUPAC name is (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
• PubChem CID: 162828208
• Molecular Formula: C52H80O6
• Molecular Weight: 801.21 g/mol
• Exact Mass: 800.60
• IUPAC Name: (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
• SMILES: COCCc1ccc(C[C@@H]2O[C@@]3(O)C[C@@H]4CC[C@@H]5C[C@@]6(CCCCCC7CCCC7)[C@@H]7C[C@](C)(C(=O)O)CC[C@]7(C)CC[C@]6(C)[C@H]6CC[C@]2([C@H]3C)[C@]4(CO)[C@]56C)cc1
• InChI: InChI=1S/C52H80O6/c1-35-50-24-21-41-47(4)28-27-45(2)25-26-46(3,44(54)55)33-42(45)49(47,23-11-7-8-12-36-13-9-10-14-36)31-39-19-20-40(51(50,34-53)48(39,41)5)32-52(35,56)58-43(50)30-38-17-15-37(16-18-38)22-29-57-6/h15-18,35-36,39-43,53,56H,7-14,19-34H2,1-6H3,(H,54,55)/t35-,39-,40+,41-,42-,43+,45-,46-,47-,48-,49+,50-,51+,52+/m1/s1
• InChIKey: LTLMAOLUIHNBRN-FHLAVENXSA-N
• XLogP: 11.18
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.21
LogP ≤ 5	11.18
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 (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?

The IUPAC name of (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (CID 162828208) is (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid.

What is the SMILES notation for (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?

The canonical SMILES for (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid is COCCc1ccc(C[C@@H]2O[C@@]3(O)C[C@@H]4CC[C@@H]5C[C@@]6(CCCCCC7CCCC7)[C@@H]7C[C@](C)(C(=O)O)CC[C@]7(C)CC[C@]6(C)[C@H]6CC[C@]2([C@H]3C)[C@]4(CO)[C@]56C)cc1.

What is the InChIKey of (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?

The InChIKey is LTLMAOLUIHNBRN-FHLAVENXSA-N. The full InChI is InChI=1S/C52H80O6/c1-35-50-24-21-41-47(4)28-27-45(2)25-26-46(3,44(54)55)33-42(45)49(47,23-11-7-8-12-36-13-9-10-14-36)31-39-19-20-40(51(50,34-53)48(39,41)5)32-52(35,56)58-43(50)30-38-17-15-37(16-18-38)22-29-57-6/h15-18,35-36,39-43,53,56H,7-14,19-34H2,1-6H3,(H,54,55)/t35-,39-,40+,41-,42-,43+,45-,46-,47-,48-,49+,50-,51+,52+/m1/s1.

What are the key properties of (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?

(1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid has a molecular weight of 801.21 g/mol, XLogP of 11.18, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5R,8S,11R,13R,14S,16R,19S,21S,23S,24R,25R,26R)-14-(5-cyclopentylpentyl)-21-hydroxy-24-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25,26-pentamethyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid is sourced from PubChem (CID 162828208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).