(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

C44H68O5 — CID 162826888

About (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

(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 (PubChem CID 162826888) has the molecular formula C44H68O5 and a molecular weight of 677.02 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162826888
• Molecular Formula: C44H68O5
• Molecular Weight: 677.02 g/mol
• Exact Mass: 676.51
• IUPAC Name: (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
• SMILES: CCCCCC[C@@]12CC[C@]3(C)[C@@H]4[C@@H](O)C[C@]5(O)O[C@H](Cc6ccccc6)[C@@]4(CC[C@@H]3[C@@]1(C)CC[C@]1(C)CC[C@@](C)(C(=O)O)CC12)[C@H]5CCC
• InChI: InChI=1S/C44H68O5/c1-7-9-10-14-19-42-26-24-40(5)32(41(42,6)25-23-38(3)21-22-39(4,37(46)47)29-34(38)42)18-20-43-33(15-8-2)44(48,28-31(45)36(40)43)49-35(43)27-30-16-12-11-13-17-30/h11-13,16-17,31-36,45,48H,7-10,14-15,18-29H2,1-6H3,(H,46,47)/t31-,32-,33+,34?,35+,36-,38-,39+,40-,41+,42-,43+,44-/m0/s1
• InChIKey: WVKPAIIYBNRVSO-RQRRORARSA-N
• XLogP: 9.96
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.02
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	3
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCC[C@@]12CC[C@]3(C)[C@@H]4[C@@H](O)C[C@]5(O)O[C@H](Cc6ccccc6)[C@@]4(CC[C@@H]3[C@@]1(C)CC[C@]1(C)CC[C@@](C)(C(=O)O)CC12)[C@H]5CCC.

What is the InChIKey of (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?

The InChIKey is WVKPAIIYBNRVSO-RQRRORARSA-N. The full InChI is InChI=1S/C44H68O5/c1-7-9-10-14-19-42-26-24-40(5)32(41(42,6)25-23-38(3)21-22-39(4,37(46)47)29-34(38)42)18-20-43-33(15-8-2)44(48,28-31(45)36(40)43)49-35(43)27-30-16-12-11-13-17-30/h11-13,16-17,31-36,45,48H,7-10,14-15,18-29H2,1-6H3,(H,46,47)/t31-,32-,33+,34?,35+,36-,38-,39+,40-,41+,42-,43+,44-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 677.02 g/mol, XLogP of 9.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162826888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).