Acnistin B
TL;DR: Acnistin B (CAS 157998-91-9) is a chemical compound with molecular formula C29H38O4 and molecular weight 450.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R)-7-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
Also Known As: Acnistin B, (1R)-7-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one, (8xi,9xi,14xi,22R,24xi)-17-Hydroxy-25-methyl-20xi-22,26-epoxy-21,24-cycloergosta-2,4,6-triene-1,26-dione, 17-Hydroxy-17-(4,4,5-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)androsta-2,4,6-trien-1-one, 2-Oxabicyclo(3.2.1)octan-3-one, 7-((17beta)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl)-4,4,5-trimethyl-, (1R,5R,7S)-
| Molecular Formula | C29H38O4 |
|---|---|
| Molecular Weight | 450.28 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 450.277 |
| Heavy Atoms | 33 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 157998-91-9 |
|---|---|
| SMILES | C[C@]12CCC3C(C1CC[C@@]2(C4CC5(C[C@H]4OC(=O)C5(C)C)C)O)C=CC6=CC=CC(=O)[C@]36C |
| InChIKey | PUUBDLMPBUSJAL-GPGMWLRRSA-N |
Product Overview
Acnistin B (CAS 157998-91-9), with molecular formula C29H38O4 and molecular weight 450.28 g/mol. IUPAC: (1R)-7-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.
Chemical Property Profile of Acnistin B
Property Insights of Acnistin B
The XLogP value of 5.1 indicates that Acnistin B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Acnistin B. Following Lipinski's Rule of Five, Acnistin B has 1 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 Acnistin B?
The CAS number of Acnistin B is 157998-91-9.
What is the molecular formula of Acnistin B?
The molecular formula of Acnistin B is C29H38O4.
What is the molecular weight of Acnistin B?
The molecular weight of Acnistin B is 450.28 g/mol.
Where can I buy Acnistin B?
You can request a quote for Acnistin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acnistin B?
Yes, KEHONG BIO provides custom synthesis services for Acnistin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.