(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

C38H64O6 — CID 162907983

IUPAC(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCCCCC[C@@]12CC[C@]3(C)[C@H](CC[C@@]45CO[C@@](O)(C[C@H](O)[C@]43CO)[C@@H]5CCC)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
InChIInChI=1S/C38H64O6/c1-7-9-10-11-14-35-21-20-34(6)26(33(35,5)19-18-31(3)16-17-32(4,30(41)42)22-28(31)35)13-15-36-25-44-38(43,27(36)12-8-2)23-29(40)37(34,36)24-39/h26-29,39-40,43H,7-25H2,1-6H3,(H,41,42)/t26-,27-,28-,29+,31-,32-,33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyRZZRGVPJHKMOOA-XKGNHEMPSA-N
MW616.92 g/mol
LogP7.72
Rot. Bonds9

About (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid

(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 162907983) has the molecular formula C38H64O6 and a molecular weight of 616.92 g/mol. Its IUPAC name is (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 CID162907983
Molecular FormulaC38H64O6
Molecular Weight616.92 g/mol
Exact Mass616.47
IUPAC Name(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
SMILESCCCCCC[C@@]12CC[C@]3(C)[C@H](CC[C@@]45CO[C@@](O)(C[C@H](O)[C@]43CO)[C@@H]5CCC)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
InChIInChI=1S/C38H64O6/c1-7-9-10-11-14-35-21-20-34(6)26(33(35,5)19-18-31(3)16-17-32(4,30(41)42)22-28(31)35)13-15-36-25-44-38(43,27(36)12-8-2)23-29(40)37(34,36)24-39/h26-29,39-40,43H,7-25H2,1-6H3,(H,41,42)/t26-,27-,28-,29+,31-,32-,33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyRZZRGVPJHKMOOA-XKGNHEMPSA-N
XLogP7.72
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.92
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid with MolForge

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Related Compounds

(1S,4R,5R,8S,11R,13R,14S,17R,18S,19R,21S,23S,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 163098032
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163095829
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
(1R,4S,5R,8R,11R,14S,17S,18S,19S,21S,23R,24R)-23-benzyl-14-hexyl-19,21-dihydroxy-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 162826888
(1R,4S,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-19,21-dihydroxy-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163086417
(1R,4S,5R,8S,11R,13R,14S,16S,19S,21S,24S,25R,26R)-14-hexyl-21-hydroxy-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 162839355
(1S,3S,6S,9R,10R,13S,16R,18R,19S,21R,22R,28R,29R)-3-hydroxy-28-(hydroxymethyl)-10,13,16,19-tetramethyl-29-propyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
CID 163100888
19,21-dihydroxy-18-(hydroxymethyl)-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,17-pentamethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 163020073
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
(1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,23R,24R)-14-hexyl-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,17,24-pentamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
CID 162840764
21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid
CID 163077384
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 162907983) is (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 CCCCCC[C@@]12CC[C@]3(C)[C@H](CC[C@@]45CO[C@@](O)(C[C@H](O)[C@]43CO)[C@@H]5CCC)[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12.
What is the InChIKey of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 RZZRGVPJHKMOOA-XKGNHEMPSA-N. The full InChI is InChI=1S/C38H64O6/c1-7-9-10-11-14-35-21-20-34(6)26(33(35,5)19-18-31(3)16-17-32(4,30(41)42)22-28(31)35)13-15-36-25-44-38(43,27(36)12-8-2)23-29(40)37(34,36)24-39/h26-29,39-40,43H,7-25H2,1-6H3,(H,41,42)/t26-,27-,28-,29+,31-,32-,33-,34-,35+,36+,37+,38+/m1/s1.
What are the key properties of (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-5,8,11,17-tetramethyl-24-propyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid?
(1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 616.92 g/mol, XLogP of 7.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S,11R,13R,14S,17R,18S,19S,21S,24R)-14-hexyl-19,21-dihydroxy-18-(hydroxymethyl)-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 162907983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).