(+)-Bruceoside E
TL;DR: (+)-Bruceoside E (CAS 167782-23-2) is a chemical compound with molecular formula C31H42O16 and molecular weight 670.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid
Also Known As: Bruceoside E, Bruceoside-E, (+)-Bruceoside E, (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid, Picras-1-en-21-oic acid, 13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-(3-methyl-1-oxobutoxy)-3,16-dioxo-, (11beta,12alpha,15beta)-
| Molecular Formula | C31H42O16 |
|---|---|
| Molecular Weight | 670.25 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 256.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 8 |
| Exact Mass | 670.2473 |
| Heavy Atoms | 47 |
| Complexity | 1360.0 |
Chemical Identifiers
| CAS Number | 167782-23-2 |
|---|---|
| SMILES | C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O |
| InChIKey | QBIRRDDMFSFVGM-RJXHQGEXSA-N |
Product Overview
(+)-Bruceoside E (CAS 167782-23-2), with molecular formula C31H42O16 and molecular weight 670.25 g/mol. IUPAC: (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid.
Chemical Property Profile of (+)-Bruceoside E
Property Insights of (+)-Bruceoside E
The XLogP value of -0.4 indicates that (+)-Bruceoside E is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 256.0 Ų indicates high polarity, suggesting (+)-Bruceoside E may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (+)-Bruceoside E has 7 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (+)-Bruceoside E?
The CAS number of (+)-Bruceoside E is 167782-23-2.
What is the molecular formula of (+)-Bruceoside E?
The molecular formula of (+)-Bruceoside E is C31H42O16.
What is the molecular weight of (+)-Bruceoside E?
The molecular weight of (+)-Bruceoside E is 670.25 g/mol.
Where can I buy (+)-Bruceoside E?
You can request a quote for (+)-Bruceoside E directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (+)-Bruceoside E?
Yes, KEHONG BIO provides custom synthesis services for (+)-Bruceoside E and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.