Brucein D
TL;DR: Brucein D (CAS 21499-66-1) is a chemical compound with molecular formula C20H26O9 and molecular weight 410.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17S)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
Also Known As: Bruceine D, Brucein D, KST-1A2782, (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17S)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione, (1
| Molecular Formula | C20H26O9 |
|---|---|
| Molecular Weight | 410.16 g/mol |
| LogP | -2.4 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 0 |
| Exact Mass | 410.15768 |
| Heavy Atoms | 29 |
| Complexity | 855.0 |
Chemical Identifiers
| CAS Number | 21499-66-1 |
|---|---|
| SMILES | CC1=CC(=O)[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 |
| InChIKey | JBDMZGKDLMGOFR-DFEKUIMESA-N |
Product Overview
Brucein D (CAS 21499-66-1), with molecular formula C20H26O9 and molecular weight 410.16 g/mol. IUPAC: (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17S)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione.
Chemical Property Profile of Brucein D
Property Insights of Brucein D
The XLogP value of -2.4 indicates that Brucein D is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 154.0 Ų indicates high polarity, suggesting Brucein D may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Brucein D has 5 hydrogen bond donor(s) and 9 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 Brucein D?
The CAS number of Brucein D is 21499-66-1.
What is the molecular formula of Brucein D?
The molecular formula of Brucein D is C20H26O9.
What is the molecular weight of Brucein D?
The molecular weight of Brucein D is 410.16 g/mol.
Where can I buy Brucein D?
You can request a quote for Brucein D directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brucein D?
Yes, KEHONG BIO provides custom synthesis services for Brucein D and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.