Tetrahydrobruceantin
TL;DR: Tetrahydrobruceantin (CAS 58828-82-3) is a chemical compound with molecular formula C28H40O11 and molecular weight 552.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(3,4-dimethylpentanoyloxy)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
Also Known As: TETRAHYDROBRUCEANTIN, B611103K804, Methyl 15-[(3,4-dimethylpentanoyl)oxy]-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate, Picrasan-21-oic acid,4-dimethyl-1-oxopentyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (4.xi.,11.beta.,12.alpha.,15.beta.)-
| Molecular Formula | C28H40O11 |
|---|---|
| Molecular Weight | 552.26 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 552.2571 |
| Heavy Atoms | 39 |
| Complexity | 1070.0 |
Chemical Identifiers
| CAS Number | 58828-82-3 |
|---|---|
| SMILES | CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C(C)C)(C(C(C5C2(CC(=O)C1O)C)O)O)C(=O)OC |
| InChIKey | SBPFSTIEIKCQTE-UHFFFAOYSA-N |
Product Overview
Tetrahydrobruceantin (CAS 58828-82-3), with molecular formula C28H40O11 and molecular weight 552.26 g/mol. IUPAC: methyl 3-(3,4-dimethylpentanoyloxy)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.
Chemical Property Profile of Tetrahydrobruceantin
Property Insights of Tetrahydrobruceantin
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tetrahydrobruceantin. The TPSA of 166.0 Ų indicates high polarity, suggesting Tetrahydrobruceantin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tetrahydrobruceantin 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 Tetrahydrobruceantin?
The CAS number of Tetrahydrobruceantin is 58828-82-3.
What is the molecular formula of Tetrahydrobruceantin?
The molecular formula of Tetrahydrobruceantin is C28H40O11.
What is the molecular weight of Tetrahydrobruceantin?
The molecular weight of Tetrahydrobruceantin is 552.26 g/mol.
Where can I buy Tetrahydrobruceantin?
You can request a quote for Tetrahydrobruceantin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tetrahydrobruceantin?
Yes, KEHONG BIO provides custom synthesis services for Tetrahydrobruceantin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.