Tetrahydrobrusatol
TL;DR: Tetrahydrobrusatol (CAS 77702-23-9) is a chemical compound with molecular formula C26H36O11 and molecular weight 524.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
Also Known As: Tetrahydrobrusatol, Picrasan-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-, Methyl 3,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicrasan-21-oate, PICRASAN-21-OIC ACID 13,20-EPOXY-3,11,12-TRIHYDROXY-15-(3-METHYL-1-OXOBUTOXY)-2,16-DIOXO-,METHYL ESTER,(11SS,12A,15SS)-
| Molecular Formula | C26H36O11 |
|---|---|
| Molecular Weight | 524.23 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 524.22577 |
| Heavy Atoms | 37 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 77702-23-9 |
|---|---|
| SMILES | CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(CC(=O)C1O)C)O)O)C(=O)OC |
| InChIKey | SSBWYBVHFWBMEX-UHFFFAOYSA-N |
Product Overview
Tetrahydrobrusatol (CAS 77702-23-9), with molecular formula C26H36O11 and molecular weight 524.23 g/mol. IUPAC: methyl 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.
Chemical Property Profile of Tetrahydrobrusatol
Property Insights of Tetrahydrobrusatol
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tetrahydrobrusatol. The TPSA of 166.0 Ų indicates high polarity, suggesting Tetrahydrobrusatol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tetrahydrobrusatol 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 Tetrahydrobrusatol?
The CAS number of Tetrahydrobrusatol is 77702-23-9.
What is the molecular formula of Tetrahydrobrusatol?
The molecular formula of Tetrahydrobrusatol is C26H36O11.
What is the molecular weight of Tetrahydrobrusatol?
The molecular weight of Tetrahydrobrusatol is 524.23 g/mol.
Where can I buy Tetrahydrobrusatol?
You can request a quote for Tetrahydrobrusatol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tetrahydrobrusatol?
Yes, KEHONG BIO provides custom synthesis services for Tetrahydrobrusatol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.