(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

About (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

(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 (PubChem CID 162839355) has the molecular formula C37H60O4 and a molecular weight of 568.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	162839355
Molecular Formula	C37H60O4
Molecular Weight	568.88 g/mol
Exact Mass	568.45
IUPAC Name	(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
SMILES	CCCCCC[C@@]12C[C@@H]3CC[C@H]4C[C@]5(O)OC[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/C37H60O4/c1-7-8-9-10-14-36-21-26-12-11-25-20-37(40)24(2)35(23-41-37)15-13-27(34(26,6)29(25)35)33(36,5)19-18-31(3)16-17-32(4,30(38)39)22-28(31)36/h24-29,40H,7-23H2,1-6H3,(H,38,39)/t24-,25+,26+,27-,28-,29+,31-,32-,33-,34-,35+,36+,37+/m1/s1
InChIKey	VDDKIMHOHSAHRK-HAVAHHHPSA-N
XLogP	8.85
TPSA	66.76 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.88
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCC[C@@]12C[C@@H]3CC[C@H]4C[C@]5(O)OC[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,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?

The InChIKey is VDDKIMHOHSAHRK-HAVAHHHPSA-N. The full InChI is InChI=1S/C37H60O4/c1-7-8-9-10-14-36-21-26-12-11-25-20-37(40)24(2)35(23-41-37)15-13-27(34(26,6)29(25)35)33(36,5)19-18-31(3)16-17-32(4,30(38)39)22-28(31)36/h24-29,40H,7-23H2,1-6H3,(H,38,39)/t24-,25+,26+,27-,28-,29+,31-,32-,33-,34-,35+,36+,37+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 568.88 g/mol, XLogP of 8.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162839355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).