3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester
TL;DR: 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester (CAS 21066-20-6) is a chemical compound with molecular formula C29H44O7 and molecular weight 504.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3,12-diacetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Also Known As: Methyl 3,12-bis(acetyloxy)-7-oxocholan-24-oate, 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester, A,12, A-diacetoxy-7-oxo-5, A-cholan-24-oic acid methyl ester
| Molecular Formula | C29H44O7 |
|---|---|
| Molecular Weight | 504.31 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 96.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 504.30872 |
| Heavy Atoms | 36 |
| Complexity | 898.0 |
Chemical Identifiers
| CAS Number | 21066-20-6 |
|---|---|
| SMILES | CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C |
| InChIKey | DATLSYWCILADOV-UHFFFAOYSA-N |
Product Overview
3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester (CAS 21066-20-6), with molecular formula C29H44O7 and molecular weight 504.31 g/mol. IUPAC: methyl 4-(3,12-diacetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.
Chemical Property Profile of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester
Property Insights of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester
The XLogP value of 4.8 indicates that 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester. Following Lipinski's Rule of Five, 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
The CAS number of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester is 21066-20-6.
What is the molecular formula of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
The molecular formula of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester is C29H44O7.
What is the molecular weight of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
The molecular weight of 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester is 504.31 g/mol.
Where can I buy 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
You can request a quote for 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3alpha,12alpha-Diacetoxy-7-oxo-5beta-cholan-24-oic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.