Dehydrobruceine A
TL;DR: Dehydrobruceine A (CAS 73435-47-9) is a chemical compound with molecular formula C26H32O11 and molecular weight 520.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Also Known As: Dehydrobruceine A, Bruceine A, dehydro-, Methyl (1R,2R,3R,3aR,4R,6aR,11aR,11bS)-1,2,10-trihydroxy-8,11a-dimethyl-4-[(3-methylbutanoyl)oxy]-5,9-dioxo-1,4,5,6a,7,9,11a,11b-octahydro-2H-11c,3-(epoxymethano)phenanthro[10,1-bc]pyran-3(3aH)-carboxylate, Methyl 1,2,10-trihydroxy-8,11a-dimethyl-4-[(3-methylbutanoyl)oxy]-5,9-dioxo-1,4,5,6a,7,9,11a,11b-octahydro-2H-11c,3-(epoxymethano)phenanthro[10,1-bc]pyran-3(3aH)-carboxylate, methyl(1r,2r,3r,3ar,4r,6ar,11ar,11bs)-1,2,10-trihydroxy-8,11a-dimethyl-4-[(3-methylbutanoyl)oxy]-5,9-dioxo-1,4,5,6a,7,9,11a,11b-octahydro-2h-11c,3-(epoxymethano)dibenzo[de,g]chromene-3(3ah)-carboxylate
| Molecular Formula | C26H32O11 |
|---|---|
| Molecular Weight | 520.19 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 520.19446 |
| Heavy Atoms | 37 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 73435-47-9 |
|---|---|
| SMILES | CC1=C2C[C@@H]3C45[C@@H]([C@]2(C=C(C1=O)O)C)[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(CO5)C(=O)OC)O)O |
| InChIKey | XNSDRSYXOLTAQT-VQRLCXRESA-N |
Product Overview
Dehydrobruceine A (CAS 73435-47-9), with molecular formula C26H32O11 and molecular weight 520.19 g/mol. IUPAC: methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate.
Chemical Property Profile of Dehydrobruceine A
Property Insights of Dehydrobruceine A
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dehydrobruceine A. The TPSA of 166.0 Ų indicates high polarity, suggesting Dehydrobruceine A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dehydrobruceine A 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 Dehydrobruceine A?
The CAS number of Dehydrobruceine A is 73435-47-9.
What is the molecular formula of Dehydrobruceine A?
The molecular formula of Dehydrobruceine A is C26H32O11.
What is the molecular weight of Dehydrobruceine A?
The molecular weight of Dehydrobruceine A is 520.19 g/mol.
Where can I buy Dehydrobruceine A?
You can request a quote for Dehydrobruceine A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dehydrobruceine A?
Yes, KEHONG BIO provides custom synthesis services for Dehydrobruceine A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.