3,16,21-Trihydroxyolean-12-en-28-oic acid
TL;DR: 3,16,21-Trihydroxyolean-12-en-28-oic acid (CAS 1962-14-7) is a chemical compound with molecular formula C30H48O5 and molecular weight 488.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,5,10-trihydroxy-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: Acacic Acid, 3,16,21-Trihydroxyolean-12-en-28-oic acid, (5xi)-3beta,16alpha,21beta-Trihydroxyolean-12-en-28-oic acid, (3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,5,10-trihydroxy-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
| Molecular Formula | C30H48O5 |
|---|---|
| Molecular Weight | 488.35 g/mol |
| LogP | 5.1752 |
| Topological Polar Surface Area | 97.99 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 488.3502 |
| Heavy Atoms | 35 |
| Complexity | 952.39355 |
Chemical Identifiers
| CAS Number | 1962-14-7 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)C)(C)C)O |
Product Overview
3,16,21-Trihydroxyolean-12-en-28-oic acid (CAS 1962-14-7), with molecular formula C30H48O5 and molecular weight 488.35 g/mol. IUPAC: (3S,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,5,10-trihydroxy-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 3,16,21-Trihydroxyolean-12-en-28-oic acid
Property Insights of 3,16,21-Trihydroxyolean-12-en-28-oic acid
The XLogP value of 5.1752 indicates that 3,16,21-Trihydroxyolean-12-en-28-oic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.99 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,16,21-Trihydroxyolean-12-en-28-oic acid. Following Lipinski's Rule of Five, 3,16,21-Trihydroxyolean-12-en-28-oic acid has 4 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 3,16,21-Trihydroxyolean-12-en-28-oic acid?
The CAS number of 3,16,21-Trihydroxyolean-12-en-28-oic acid is 1962-14-7.
What is the molecular formula of 3,16,21-Trihydroxyolean-12-en-28-oic acid?
The molecular formula of 3,16,21-Trihydroxyolean-12-en-28-oic acid is C30H48O5.
What is the molecular weight of 3,16,21-Trihydroxyolean-12-en-28-oic acid?
The molecular weight of 3,16,21-Trihydroxyolean-12-en-28-oic acid is 488.35 g/mol.
Where can I buy 3,16,21-Trihydroxyolean-12-en-28-oic acid?
You can request a quote for 3,16,21-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 3,16,21-Trihydroxyolean-12-en-28-oic acid?
Yes, KEHONG BIO provides custom synthesis services for 3,16,21-Trihydroxyolean-12-en-28-oic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.