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

C44H66O5 — CID 163069893

About (1R,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-26-propyl-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,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (PubChem CID 163069893) has the molecular formula C44H66O5 and a molecular weight of 675.01 g/mol. Its IUPAC name is (1R,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
• PubChem CID: 163069893
• Molecular Formula: C44H66O5
• Molecular Weight: 675.01 g/mol
• Exact Mass: 674.49
• IUPAC Name: (1R,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid
• SMILES: 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(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@]41C
• InChI: InChI=1S/C44H66O5/c1-8-9-33-43-18-16-32-40(4)22-21-38(2)19-20-39(3,37(45)46)27-34(38)41(40,5)26-31-15-14-30(36(43)42(31,32)6)25-44(33,47)49-35(43)24-29-12-10-28(11-13-29)17-23-48-7/h10-13,30-36,47H,8-9,14-27H2,1-7H3,(H,45,46)/t30-,31+,32+,33+,34+,35-,36-,38+,39+,40+,41-,42+,43+,44-/m0/s1
• InChIKey: XACOMKUBCUFNED-RTKIKLEGSA-N
• XLogP: 9.48
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.01
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-26-propyl-22-oxaheptacyclo[14.7.2.11,21.04,25.05,14.08,13.019,24]hexacosane-11-carboxylic acid (CID 163069893) is (1R,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@]41C.

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

The InChIKey is XACOMKUBCUFNED-RTKIKLEGSA-N. The full InChI is InChI=1S/C44H66O5/c1-8-9-33-43-18-16-32-40(4)22-21-38(2)19-20-39(3,37(45)46)27-34(38)41(40,5)26-31-15-14-30(36(43)42(31,32)6)25-44(33,47)49-35(43)24-29-12-10-28(11-13-29)17-23-48-7/h10-13,30-36,47H,8-9,14-27H2,1-7H3,(H,45,46)/t30-,31+,32+,33+,34+,35-,36-,38+,39+,40+,41-,42+,43+,44-/m0/s1.

What are the key properties of (1R,4S,5R,8S,11R,13R,14S,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-26-propyl-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,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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 675.01 g/mol, XLogP of 9.48, 8 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,16R,19S,21S,23S,24S,25R,26R)-21-hydroxy-23-[[4-(2-methoxyethyl)phenyl]methyl]-5,8,11,14,25-pentamethyl-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 163069893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).