(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

C45H70O5 — CID 162840764

About (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

(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 (PubChem CID 162840764) has the molecular formula C45H70O5 and a molecular weight of 691.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162840764
• Molecular Formula: C45H70O5
• Molecular Weight: 691.05 g/mol
• Exact Mass: 690.52
• IUPAC Name: (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
• SMILES: CCCCCC[C@@]12CC[C@@]3(C)[C@@H]4CC[C@]5(O)O[C@H](Cc6ccc(CCOC)cc6)[C@@]4(CC[C@@H]3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12)[C@H]5C
• InChI: InChI=1S/C45H70O5/c1-8-9-10-11-19-43-27-25-41(5)34(42(43,6)26-24-39(3)22-23-40(4,38(46)47)30-36(39)43)16-20-44-31(2)45(48,21-17-35(41)44)50-37(44)29-33-14-12-32(13-15-33)18-28-49-7/h12-15,31,34-37,48H,8-11,16-30H2,1-7H3,(H,46,47)/t31-,34+,35+,36-,37-,39-,40-,41-,42-,43+,44+,45+/m1/s1
• InChIKey: RZNQFKZISXDPEO-XESIUIOPSA-N
• XLogP: 10.40
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.05
LogP ≤ 5	10.40
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCC[C@@]12CC[C@@]3(C)[C@@H]4CC[C@]5(O)O[C@H](Cc6ccc(CCOC)cc6)[C@@]4(CC[C@@H]3[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,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?

The InChIKey is RZNQFKZISXDPEO-XESIUIOPSA-N. The full InChI is InChI=1S/C45H70O5/c1-8-9-10-11-19-43-27-25-41(5)34(42(43,6)26-24-39(3)22-23-40(4,38(46)47)30-36(39)43)16-20-44-31(2)45(48,21-17-35(41)44)50-37(44)29-33-14-12-32(13-15-33)18-28-49-7/h12-15,31,34-37,48H,8-11,16-30H2,1-7H3,(H,46,47)/t31-,34+,35+,36-,37-,39-,40-,41-,42-,43+,44+,45+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 691.05 g/mol, XLogP of 10.40, 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,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 is sourced from PubChem (CID 162840764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).