Urs-12-en-3-yl benzoate
TL;DR: Urs-12-en-3-yl benzoate (CAS 4746-36-5) is a chemical compound with molecular formula C37H54O2 and molecular weight 530.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) benzoate
Also Known As: alpha-Amyrin benzoate, .alpha.-Amyrin benzoate, urs-12-en-3-yl benzoate, .alpha.-Amyrin, benzoate, alpha-Amyrin benzoate [MI]
| Molecular Formula | C37H54O2 |
|---|---|
| Molecular Weight | 530.41 g/mol |
| LogP | 11.2 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 530.41235 |
| Heavy Atoms | 39 |
| Complexity | 1000.0 |
Chemical Identifiers
| CAS Number | 4746-36-5 |
|---|---|
| SMILES | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1C)C)C |
| InChIKey | IGRQFDSINDYBII-UHFFFAOYSA-N |
Product Overview
Urs-12-en-3-yl benzoate (CAS 4746-36-5), with molecular formula C37H54O2 and molecular weight 530.41 g/mol. IUPAC: (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) benzoate.
Chemical Property Profile of Urs-12-en-3-yl benzoate
Property Insights of Urs-12-en-3-yl benzoate
The XLogP value of 11.2 indicates that Urs-12-en-3-yl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Urs-12-en-3-yl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Urs-12-en-3-yl benzoate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Urs-12-en-3-yl benzoate?
The CAS number of Urs-12-en-3-yl benzoate is 4746-36-5.
What is the molecular formula of Urs-12-en-3-yl benzoate?
The molecular formula of Urs-12-en-3-yl benzoate is C37H54O2.
What is the molecular weight of Urs-12-en-3-yl benzoate?
The molecular weight of Urs-12-en-3-yl benzoate is 530.41 g/mol.
Where can I buy Urs-12-en-3-yl benzoate?
You can request a quote for Urs-12-en-3-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Urs-12-en-3-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for Urs-12-en-3-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.