3-O-Acetyloleanolic Acid
TL;DR: 3-O-Acetyloleanolic Acid (CAS 4339-72-4) is a chemical compound with molecular formula C32H50O4 and molecular weight 498.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Also Known As: 3-O-Acetyloleanolic acid, Oleanolic acid 3-acetate, Acetyl oleanolic acid, 2-furilmonoxime, Acetyloleanolic acid
| Molecular Formula | C32H50O4 |
|---|---|
| Molecular Weight | 498.37 g/mol |
| LogP | 8.1 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 498.3709 |
| Heavy Atoms | 36 |
| Complexity | 992.0 |
Chemical Identifiers
| CAS Number | 4339-72-4 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C |
| InChIKey | RIXNFYQZWDGQAE-DFHVBEEKSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-O-Acetyloleanolic Acid (CAS 4339-72-4), with molecular formula C32H50O4 and molecular weight 498.37 g/mol. IUPAC: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Chemical Property Profile of 3-O-Acetyloleanolic Acid
Property Insights of 3-O-Acetyloleanolic Acid
The XLogP value of 8.1 indicates that 3-O-Acetyloleanolic Acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-O-Acetyloleanolic Acid. Following Lipinski's Rule of Five, 3-O-Acetyloleanolic Acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-O-Acetyloleanolic Acid?
The CAS number of 3-O-Acetyloleanolic Acid is 4339-72-4.
What is the molecular formula of 3-O-Acetyloleanolic Acid?
The molecular formula of 3-O-Acetyloleanolic Acid is C32H50O4.
What is the molecular weight of 3-O-Acetyloleanolic Acid?
The molecular weight of 3-O-Acetyloleanolic Acid is 498.37 g/mol.
Where can I buy 3-O-Acetyloleanolic Acid?
You can request a quote for 3-O-Acetyloleanolic Acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Acetyloleanolic Acid?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Acetyloleanolic Acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.