Dehydrobruceantol
TL;DR: Dehydrobruceantol (CAS 53663-02-8) is a chemical compound with molecular formula C28H34O12 and molecular weight 562.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 11,15,16-trihydroxy-3-[2-(1-hydroxyethyl)-3-methylbut-2-enoyl]oxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Also Known As: DEHYDROBRUCEANTOL, Methyl 2,11,12-trihydroxy-15-{[2-(1-hydroxyethyl)-3-methylbut-2-enoyl]oxy}-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oate
| Molecular Formula | C28H34O12 |
|---|---|
| Molecular Weight | 562.21 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 186.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Exact Mass | 562.205 |
| Heavy Atoms | 40 |
| Complexity | 1310.0 |
Chemical Identifiers
| CAS Number | 53663-02-8 |
|---|---|
| SMILES | CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C(=C(C)C)C(C)O)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC |
| InChIKey | CFHBLZPGWLLCCS-UHFFFAOYSA-N |
Product Overview
Dehydrobruceantol (CAS 53663-02-8), with molecular formula C28H34O12 and molecular weight 562.21 g/mol. IUPAC: methyl 11,15,16-trihydroxy-3-[2-(1-hydroxyethyl)-3-methylbut-2-enoyl]oxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate.
Chemical Property Profile of Dehydrobruceantol
Property Insights of Dehydrobruceantol
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dehydrobruceantol. The TPSA of 186.0 Ų indicates high polarity, suggesting Dehydrobruceantol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dehydrobruceantol has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dehydrobruceantol?
The CAS number of Dehydrobruceantol is 53663-02-8.
What is the molecular formula of Dehydrobruceantol?
The molecular formula of Dehydrobruceantol is C28H34O12.
What is the molecular weight of Dehydrobruceantol?
The molecular weight of Dehydrobruceantol is 562.21 g/mol.
Where can I buy Dehydrobruceantol?
You can request a quote for Dehydrobruceantol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dehydrobruceantol?
Yes, KEHONG BIO provides custom synthesis services for Dehydrobruceantol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.