3-Bromo-5,22,23-trihydroxystigmastan-6-one
TL;DR: 3-Bromo-5,22,23-trihydroxystigmastan-6-one (CAS 188127-65-3) is a chemical compound with molecular formula C29H49BrO4 and molecular weight 540.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Also Known As: Br-THSO cpd, 3-bromo-5,22,23-trihydroxystigmastan-6-one, J1.279.558K, (22S,23S)-3-beta-bromo-5alpha,22,23-trihydroxystigmastan-6-one, (22S,23S)-3beta-Bromo-5,22,23-trihydroxy-5alpha-stigmastan-6-one
| Molecular Formula | C29H49BrO4 |
|---|---|
| Molecular Weight | 540.28 g/mol |
| LogP | 5.7428 |
| Topological Polar Surface Area | 77.76 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 540.28143 |
| Heavy Atoms | 34 |
| Complexity | 771.22955 |
Chemical Identifiers
| CAS Number | 188127-65-3 |
|---|---|
| SMILES | CC[C@H]([C@@H]([C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)Br)C)O)C)O)O)C(C)C |
Product Overview
3-Bromo-5,22,23-trihydroxystigmastan-6-one (CAS 188127-65-3), with molecular formula C29H49BrO4 and molecular weight 540.28 g/mol. IUPAC: (3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.
Chemical Property Profile of 3-Bromo-5,22,23-trihydroxystigmastan-6-one
Property Insights of 3-Bromo-5,22,23-trihydroxystigmastan-6-one
The XLogP value of 5.7428 indicates that 3-Bromo-5,22,23-trihydroxystigmastan-6-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.76 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Bromo-5,22,23-trihydroxystigmastan-6-one. Following Lipinski's Rule of Five, 3-Bromo-5,22,23-trihydroxystigmastan-6-one has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Bromo-5,22,23-trihydroxystigmastan-6-one?
The CAS number of 3-Bromo-5,22,23-trihydroxystigmastan-6-one is 188127-65-3.
What is the molecular formula of 3-Bromo-5,22,23-trihydroxystigmastan-6-one?
The molecular formula of 3-Bromo-5,22,23-trihydroxystigmastan-6-one is C29H49BrO4.
What is the molecular weight of 3-Bromo-5,22,23-trihydroxystigmastan-6-one?
The molecular weight of 3-Bromo-5,22,23-trihydroxystigmastan-6-one is 540.28 g/mol.
Where can I buy 3-Bromo-5,22,23-trihydroxystigmastan-6-one?
You can request a quote for 3-Bromo-5,22,23-trihydroxystigmastan-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromo-5,22,23-trihydroxystigmastan-6-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromo-5,22,23-trihydroxystigmastan-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.