3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol
TL;DR: 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol (CAS 21078-68-2) is a chemical compound with molecular formula C28H40O4 and molecular weight 440.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5R,6S,7R,12R,13S)-12-hydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-11,16-dione
Also Known As: Emesterone B, KST-1A2644, 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol, (9, A,13xi,22r,23s)-9,23-dihydroxy-18,22-cycloergosta-6,8(14)-diene-3,11-dione
| Molecular Formula | C28H40O4 |
|---|---|
| Molecular Weight | 440.29 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 440.29266 |
| Heavy Atoms | 32 |
| Complexity | 914.0 |
Chemical Identifiers
| CAS Number | 21078-68-2 |
|---|---|
| SMILES | C[C@H]1[C@H]2CCC3=C4C=CC5CC(=O)CC[C@@]5([C@@]4(C(=O)CC23C[C@H]1[C@H]([C@H](C)C(C)C)O)O)C |
| InChIKey | FHVPLUBHHVAIQD-DDCZUTDHSA-N |
Product Overview
3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol (CAS 21078-68-2), with molecular formula C28H40O4 and molecular weight 440.29 g/mol. IUPAC: (5R,6S,7R,12R,13S)-12-hydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-11,16-dione.
Chemical Property Profile of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol
Property Insights of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol
The XLogP value of 3.5 indicates that 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol. Following Lipinski's Rule of Five, 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol?
The CAS number of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol is 21078-68-2.
What is the molecular formula of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol?
The molecular formula of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol is C28H40O4.
What is the molecular weight of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol?
The molecular weight of 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol is 440.29 g/mol.
Where can I buy 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol?
You can request a quote for 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol?
Yes, KEHONG BIO provides custom synthesis services for 3,11-Dioxo-18,22-cycloergosta-4,6,8(14)-triene-9beta,23S-diol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.