12-Ketolithocholic acid acetate, methyl ester
TL;DR: 12-Ketolithocholic acid acetate, methyl ester (CAS 5143-55-5) is a chemical compound with molecular formula C27H42O5 and molecular weight 446.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Also Known As: 12-KETOLITHOCHOLIC ACID ACETATE, METHYL ESTER, A-Cholanic acid-3, A-ol-12-one acetate methyl ester, 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-12-oxo-, methyl ester, acetate, methyl 4-(3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
| Molecular Formula | C27H42O5 |
|---|---|
| Molecular Weight | 446.30 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 446.30322 |
| Heavy Atoms | 32 |
| Complexity | 761.0 |
Chemical Identifiers
| CAS Number | 5143-55-5 |
|---|---|
| SMILES | CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C |
| InChIKey | XHQVLSIVZIPGLE-UHFFFAOYSA-N |
Product Overview
12-Ketolithocholic acid acetate, methyl ester (CAS 5143-55-5), with molecular formula C27H42O5 and molecular weight 446.30 g/mol. IUPAC: methyl 4-(3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.
Chemical Property Profile of 12-Ketolithocholic acid acetate, methyl ester
Property Insights of 12-Ketolithocholic acid acetate, methyl ester
The XLogP value of 5.5 indicates that 12-Ketolithocholic acid acetate, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 12-Ketolithocholic acid acetate, methyl ester. Following Lipinski's Rule of Five, 12-Ketolithocholic acid acetate, methyl ester has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-Ketolithocholic acid acetate, methyl ester?
The CAS number of 12-Ketolithocholic acid acetate, methyl ester is 5143-55-5.
What is the molecular formula of 12-Ketolithocholic acid acetate, methyl ester?
The molecular formula of 12-Ketolithocholic acid acetate, methyl ester is C27H42O5.
What is the molecular weight of 12-Ketolithocholic acid acetate, methyl ester?
The molecular weight of 12-Ketolithocholic acid acetate, methyl ester is 446.30 g/mol.
Where can I buy 12-Ketolithocholic acid acetate, methyl ester?
You can request a quote for 12-Ketolithocholic acid acetate, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-Ketolithocholic acid acetate, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 12-Ketolithocholic acid acetate, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.