21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid
TL;DR: 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid (CAS 86425-63-0) is a chemical compound with molecular formula C36H58O11 and molecular weight 666.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4aR,6aS,6aS,6bR,9S,10S,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Also Known As: 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid, 21-O-beta-D-Glucopyranosyl-2alpha,3beta,21beta,23-tetrahydroxyolean-12-en-28-oic acid, Olean-12-en-28-oic acid, 21-(beta-D-glucopyranosyloxy)-2,3,23-trihydroxy-, (2alpha,3beta,4alpha,21beta)-, (3R,4aR,6aS,6aS,6bR,9S,10S,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (5xi)-21alpha-(beta-D-Glucopyranosyloxy)-2beta,3alpha,24-trihydroxy-9beta,18alpha-olean-12-en-28-oic acid
| Molecular Formula | C36H58O11 |
|---|---|
| Molecular Weight | 666.40 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 197.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Exact Mass | 666.3979 |
| Heavy Atoms | 47 |
| Complexity | 1270.0 |
Chemical Identifiers
| CAS Number | 86425-63-0 |
|---|---|
| SMILES | C[C@@]12CCC3[C@@]([C@@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)C(=O)O)C)(C[C@@H]([C@H]([C@]3(C)CO)O)O)C |
| InChIKey | ROJNIJLZTIURNP-JMRVLMSVSA-N |
Product Overview
21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid (CAS 86425-63-0), with molecular formula C36H58O11 and molecular weight 666.40 g/mol. IUPAC: (3R,4aR,6aS,6aS,6bR,9S,10S,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Chemical Property Profile of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid
Property Insights of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid. The TPSA of 197.0 Ų indicates high polarity, suggesting 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid has 8 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid?
The CAS number of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid is 86425-63-0.
What is the molecular formula of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid?
The molecular formula of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid is C36H58O11.
What is the molecular weight of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid?
The molecular weight of 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid is 666.40 g/mol.
Where can I buy 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid?
You can request a quote for 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid?
Yes, KEHONG BIO provides custom synthesis services for 21-(Hexopyranosyloxy)-2,3,23-trihydroxyolean-12-en-28-oic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.