(1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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

C47H72O5 — CID 162871503

About (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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

(1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 162871503) has the molecular formula C47H72O5 and a molecular weight of 717.09 g/mol. Its IUPAC name is (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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: (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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: 162871503
• Molecular Formula: C47H72O5
• Molecular Weight: 717.09 g/mol
• Exact Mass: 716.54
• IUPAC Name: (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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: CCCCCC[C@@]12C[C@@H]3CC[C@H]4C[C@]5(O)O[C@H](Cc6ccc(CCOC)cc6)[C@@]6(CC[C@@H]([C@]3(C)[C@H]46)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12)[C@H]5C
• InChI: InChI=1S/C47H72O5/c1-8-9-10-11-20-45-29-35-17-16-34-28-47(50)31(2)46(38(52-47)27-33-14-12-32(13-15-33)19-26-51-7)21-18-36(44(35,6)39(34)46)43(45,5)25-24-41(3)22-23-42(4,40(48)49)30-37(41)45/h12-15,31,34-39,50H,8-11,16-30H2,1-7H3,(H,48,49)/t31-,34+,35+,36-,37-,38-,39+,41-,42-,43-,44-,45+,46-,47+/m1/s1
• InChIKey: DESNSQCSMBBDTK-YSSKJUEBSA-N
• XLogP: 10.65
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.09
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 162871503) is (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 CCCCCC[C@@]12C[C@@H]3CC[C@H]4C[C@]5(O)O[C@H](Cc6ccc(CCOC)cc6)[C@@]6(CC[C@@H]([C@]3(C)[C@H]46)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12)[C@H]5C.

What is the InChIKey of (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 DESNSQCSMBBDTK-YSSKJUEBSA-N. The full InChI is InChI=1S/C47H72O5/c1-8-9-10-11-20-45-29-35-17-16-34-28-47(50)31(2)46(38(52-47)27-33-14-12-32(13-15-33)19-26-51-7)21-18-36(44(35,6)39(34)46)43(45,5)25-24-41(3)22-23-42(4,40(48)49)30-37(41)45/h12-15,31,34-39,50H,8-11,16-30H2,1-7H3,(H,48,49)/t31-,34+,35+,36-,37-,38-,39+,41-,42-,43-,44-,45+,46-,47+/m1/s1.

What are the key properties of (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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?

(1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 717.09 g/mol, XLogP of 10.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,23R,24S,25R,26R)-14-hexyl-21-hydroxy-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 162871503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).