Methyl 3,7-di-O-acetylcholate
TL;DR: Methyl 3,7-di-O-acetylcholate (CAS 3749-87-9) is a chemical compound with molecular formula C29H46O7 and molecular weight 506.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Also Known As: Methyl 3,7-di-O-acetylcholate, Cholic Acid Methyl Ester 3,7-Diacetate, Methyl 3-alpha,7-alpha-diacetoxy-12-alpha-hydroxy-5-beta-cholan-24-oate, EC 223-151-6, Methyl 3,7-bis(acetyloxy)-12-hydroxycholan-24-oate
| Molecular Formula | C29H46O7 |
|---|---|
| Molecular Weight | 506.32 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 506.32434 |
| Heavy Atoms | 36 |
| Complexity | 857.0 |
Chemical Identifiers
| CAS Number | 3749-87-9 |
|---|---|
| SMILES | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)O)C |
| InChIKey | VKXXPYARELKQOY-CXFLVZIOSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3,7-di-O-acetylcholate (CAS 3749-87-9), with molecular formula C29H46O7 and molecular weight 506.32 g/mol. IUPAC: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
Chemical Property Profile of Methyl 3,7-di-O-acetylcholate
Property Insights of Methyl 3,7-di-O-acetylcholate
The XLogP value of 5.1 indicates that Methyl 3,7-di-O-acetylcholate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3,7-di-O-acetylcholate. Following Lipinski's Rule of Five, Methyl 3,7-di-O-acetylcholate has 1 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 Methyl 3,7-di-O-acetylcholate?
The CAS number of Methyl 3,7-di-O-acetylcholate is 3749-87-9.
What is the molecular formula of Methyl 3,7-di-O-acetylcholate?
The molecular formula of Methyl 3,7-di-O-acetylcholate is C29H46O7.
What is the molecular weight of Methyl 3,7-di-O-acetylcholate?
The molecular weight of Methyl 3,7-di-O-acetylcholate is 506.32 g/mol.
Where can I buy Methyl 3,7-di-O-acetylcholate?
You can request a quote for Methyl 3,7-di-O-acetylcholate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3,7-di-O-acetylcholate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3,7-di-O-acetylcholate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.