Brucein E
TL;DR: Brucein E (CAS 21586-90-3) is a chemical compound with molecular formula C20H28O9 and molecular weight 412.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
Also Known As: Bruceine E, Brucein E, WST 63, KST-1A2790, (1
| Molecular Formula | C20H28O9 |
|---|---|
| Molecular Weight | 412.17 g/mol |
| LogP | -2.8 |
| Topological Polar Surface Area | 157.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 0 |
| Exact Mass | 412.17334 |
| Heavy Atoms | 29 |
| Complexity | 814.0 |
Chemical Identifiers
| CAS Number | 21586-90-3 |
|---|---|
| SMILES | CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O |
| InChIKey | ZBXITHPYBBXZRG-ZOKABGNJSA-N |
Product Overview
Brucein E (CAS 21586-90-3), with molecular formula C20H28O9 and molecular weight 412.17 g/mol. IUPAC: (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one.
Chemical Property Profile of Brucein E
Property Insights of Brucein E
The XLogP value of -2.8 indicates that Brucein E is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 157.0 Ų indicates high polarity, suggesting Brucein E may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Brucein E has 6 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Brucein E?
The CAS number of Brucein E is 21586-90-3.
What is the molecular formula of Brucein E?
The molecular formula of Brucein E is C20H28O9.
What is the molecular weight of Brucein E?
The molecular weight of Brucein E is 412.17 g/mol.
Where can I buy Brucein E?
You can request a quote for Brucein E directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brucein E?
Yes, KEHONG BIO provides custom synthesis services for Brucein E and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.