RefChem:1076976
TL;DR: RefChem:1076976 (CAS 96969-35-6) is a chemical compound with molecular formula C31H44N2O3S and molecular weight 524.30725 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylanilino)-1,3-thiazol-3-ium-4-yl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol;ethanolate
Also Known As: Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(p-toluidino)-4-thiazolyl)-, ethanolate, 17-beta-(2-(p-Toluidino)-4-thiazolyl)androst-4-ene-3-beta,17-alpha-diol ethanolate, [4-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3H-1,3-thiazol-2-ylidene]-(4-methylphenyl)azanium; ethanolate
Technical Specifications
| Molecular Formula | C31H44N2O3S |
| Molecular Weight | 524.30725 g/mol |
| XLogP | 5.49 |
| Topological Polar Surface Area (TPSA) | 118.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 524.30725 Da |
| Heavy Atoms | 37 |
| Complexity | 815.0 |
| SMILES | CC[O-].CC1=CC=C(C=C1)NC2=[NH+]C(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O |
| InChIKey | BSBBHTDOFYXMAP-BCGGSMDTSA-O |
Chemical Property Profile of RefChem:1076976
Property Insights of RefChem:1076976
The XLogP value of 5.49 indicates that RefChem:1076976 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1076976. Following Lipinski's Rule of Five, RefChem:1076976 has 4 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:1076976?
The CAS number of RefChem:1076976 is 96969-35-6.
What is the molecular formula of RefChem:1076976?
The molecular formula of RefChem:1076976 is C31H44N2O3S.
What is the molecular weight of RefChem:1076976?
The molecular weight of RefChem:1076976 is 524.30725 g/mol.
Where can I buy RefChem:1076976?
You can request a quote for RefChem:1076976 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1076976?
Yes, CoreyChem provides custom synthesis services for RefChem:1076976 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.