异鸦胆子素B
TL;DR: 异鸦胆子素B (CAS 53663-03-9) is a chemical compound with molecular formula C23H28O11 and molecular weight 480.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异鸦胆子素B
methyl 3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: Isobrucein B, ISOBRUCEINE B, methyl 15-(acetyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
| Molecular Formula | C23H28O11 |
|---|---|
| Molecular Weight | 480.16 g/mol |
| LogP | -1.0 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 4 |
| Exact Mass | 480.16315 |
| Heavy Atoms | 34 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 53663-03-9 |
|---|---|
| SMILES | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | WAYNIXHIORQRDI-UHFFFAOYSA-N |
Product Overview
异鸦胆子素B (CAS 53663-03-9), with molecular formula C23H28O11 and molecular weight 480.16 g/mol. IUPAC: methyl 3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of 异鸦胆子素B
Property Insights of 异鸦胆子素B
The XLogP value of -1.0 indicates that 异鸦胆子素B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 166.0 Ų indicates high polarity, suggesting 异鸦胆子素B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isobrucein B has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isobrucein B?
The CAS number of Isobrucein B is 53663-03-9.
What is the molecular formula of Isobrucein B?
The molecular formula of Isobrucein B is C23H28O11.
What is the molecular weight of Isobrucein B?
The molecular weight of Isobrucein B is 480.16 g/mol.
Where can I buy Isobrucein B?
You can request a quote for Isobrucein B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobrucein B?
Yes, KEHONG BIO provides custom synthesis services for Isobrucein B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.