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

C54H84O5 — CID 162987561

IUPAC(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
SMILESCCC[C@H]1[C@]23CC[C@@H]4[C@@]5(C)[C@H](CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccc(CCOC)cc1)[C@@H]53)C[C@@]1(CCCCCC2CCCCC2)[C@@H]2C[C@](C)(C(=O)O)CC[C@@]2(C)CC[C@@]41C
InChIInChI=1S/C54H84O5/c1-7-14-43-53-27-24-42-50(4)31-30-48(2)28-29-49(3,47(55)56)36-44(48)52(50,26-13-9-12-17-37-15-10-8-11-16-37)35-41-23-22-40(46(53)51(41,42)5)34-54(43,57)59-45(53)33-39-20-18-38(19-21-39)25-32-58-6/h18-21,37,40-46,57H,7-17,22-36H2,1-6H3,(H,55,56)/t40-,41+,42-,43-,44+,45-,46-,48-,49+,50-,51+,52-,53+,54-/m0/s1
InChIKeyZKZDGMHKUJVERS-QBFYIBCOSA-N
MW813.26 g/mol
LogP12.99
Rot. Bonds14

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

(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (PubChem CID 162987561) has the molecular formula C54H84O5 and a molecular weight of 813.26 g/mol. Its IUPAC name is (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
PubChem CID162987561
Molecular FormulaC54H84O5
Molecular Weight813.26 g/mol
Exact Mass812.63
IUPAC Name(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
SMILESCCC[C@H]1[C@]23CC[C@@H]4[C@@]5(C)[C@H](CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccc(CCOC)cc1)[C@@H]53)C[C@@]1(CCCCCC2CCCCC2)[C@@H]2C[C@](C)(C(=O)O)CC[C@@]2(C)CC[C@@]41C
InChIInChI=1S/C54H84O5/c1-7-14-43-53-27-24-42-50(4)31-30-48(2)28-29-49(3,47(55)56)36-44(48)52(50,26-13-9-12-17-37-15-10-8-11-16-37)35-41-23-22-40(46(53)51(41,42)5)34-54(43,57)59-45(53)33-39-20-18-38(19-21-39)25-32-58-6/h18-21,37,40-46,57H,7-17,22-36H2,1-6H3,(H,55,56)/t40-,41+,42-,43-,44+,45-,46-,48-,49+,50-,51+,52-,53+,54-/m0/s1
InChIKeyZKZDGMHKUJVERS-QBFYIBCOSA-N
XLogP12.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.26
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
The IUPAC name of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (CID 162987561) is (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-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,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
The canonical SMILES for (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid is CCC[C@H]1[C@]23CC[C@@H]4[C@@]5(C)[C@H](CC[C@@H](C[C@]1(O)O[C@H]2Cc1ccc(CCOC)cc1)[C@@H]53)C[C@@]1(CCCCCC2CCCCC2)[C@@H]2C[C@](C)(C(=O)O)CC[C@@]2(C)CC[C@@]41C.
What is the InChIKey of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
The InChIKey is ZKZDGMHKUJVERS-QBFYIBCOSA-N. The full InChI is InChI=1S/C54H84O5/c1-7-14-43-53-27-24-42-50(4)31-30-48(2)28-29-49(3,47(55)56)36-44(48)52(50,26-13-9-12-17-37-15-10-8-11-16-37)35-41-23-22-40(46(53)51(41,42)5)34-54(43,57)59-45(53)33-39-20-18-38(19-21-39)25-32-58-6/h18-21,37,40-46,57H,7-17,22-36H2,1-6H3,(H,55,56)/t40-,41+,42-,43-,44+,45-,46-,48-,49+,50-,51+,52-,53+,54-/m0/s1.
What are the key properties of (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid?
(1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid has a molecular weight of 813.26 g/mol, XLogP of 12.99, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R,11R,13R,14S,16R,19S,21S,23S,24S,25R,26S)-14-(5-cyclohexylpentyl)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,25-tetramethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid is sourced from PubChem (CID 162987561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).