醋溴考尔
TL;DR: 醋溴考尔 (CAS 514-50-1) is a chemical compound with molecular formula C29H48Br2O2 and molecular weight 586.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
醋溴考尔
[(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Also Known As: Acebrochol, [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Molecular Formula | C29H48Br2O2 |
|---|---|
| Molecular Weight | 586.20 g/mol |
| LogP | 10.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 586.2021 |
| Heavy Atoms | 33 |
| Complexity | 710.0 |
Chemical Identifiers
| CAS Number | 514-50-1 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4[C@@]3(CCC([C@H]4Br)OC(=O)C)C)Br)C |
| InChIKey | NJTAPFKGQYWFQM-WNQILTAPSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
醋溴考尔 (CAS 514-50-1), with molecular formula C29H48Br2O2 and molecular weight 586.20 g/mol. IUPAC: [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of 醋溴考尔
Property Insights of 醋溴考尔
The XLogP value of 10.5 indicates that 醋溴考尔 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 醋溴考尔 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 醋溴考尔 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 醋溴考尔?
The CAS number of 醋溴考尔 is 514-50-1.
What is the molecular formula of 醋溴考尔?
The molecular formula of 醋溴考尔 is C29H48Br2O2.
What is the molecular weight of 醋溴考尔?
The molecular weight of 醋溴考尔 is 586.20 g/mol.
Where can I buy 醋溴考尔?
You can request a quote for 醋溴考尔 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 醋溴考尔?
Yes, KEHONG BIO provides custom synthesis services for 醋溴考尔 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.