Brucein B
TL;DR: Brucein B (CAS 25514-29-8) 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.
methyl 3-acetyloxy-10,15,16-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: Bruceine B, BRUCEIN B, methyl 15-(acetyloxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.)-
| Molecular Formula | C23H28O11 |
|---|---|
| Molecular Weight | 480.16 g/mol |
| LogP | -0.5 |
| 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 | 1030.0 |
Chemical Identifiers
| CAS Number | 25514-29-8 |
|---|---|
| SMILES | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | YDWODLQEUPYKGJ-UHFFFAOYSA-N |
Product Overview
Brucein B (CAS 25514-29-8), with molecular formula C23H28O11 and molecular weight 480.16 g/mol. IUPAC: methyl 3-acetyloxy-10,15,16-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 Brucein B
Property Insights of Brucein B
The XLogP value of -0.5 indicates that Brucein 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 Brucein B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Brucein 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 Brucein B?
The CAS number of Brucein B is 25514-29-8.
What is the molecular formula of Brucein B?
The molecular formula of Brucein B is C23H28O11.
What is the molecular weight of Brucein B?
The molecular weight of Brucein B is 480.16 g/mol.
Where can I buy Brucein B?
You can request a quote for Brucein B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brucein B?
Yes, KEHONG BIO provides custom synthesis services for Brucein B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.