3-(3,4-Dimethyl-2-pentenoyl)bruceantin
TL;DR: 3-(3,4-Dimethyl-2-pentenoyl)bruceantin (CAS 76215-40-2) is a chemical compound with molecular formula C35H46O12 and molecular weight 658.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: 3-(3,4-Dimethyl-2-pentenoyl)bruceantin, Picras-3-en-21-oic acid, 3,15-bis((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-, methyl ester, (3(E),11beta,12alpha,15beta(E))-
| Molecular Formula | C35H46O12 |
|---|---|
| Molecular Weight | 658.30 g/mol |
| LogP | 2.7406 |
| Topological Polar Surface Area | 171.96 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 658.29895 |
| Heavy Atoms | 47 |
| Complexity | 1486.4204 |
Chemical Identifiers
| CAS Number | 76215-40-2 |
|---|---|
| SMILES | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)OC(=O)/C=C(\C)/C(C)C |
Product Overview
3-(3,4-Dimethyl-2-pentenoyl)bruceantin (CAS 76215-40-2), with molecular formula C35H46O12 and molecular weight 658.30 g/mol. IUPAC: methyl (2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-bis[[(E)-3,4-dimethylpent-2-enoyl]oxy]-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin
Property Insights of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin
The XLogP value of 2.7406 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3,4-Dimethyl-2-pentenoyl)bruceantin. The TPSA of 171.96 Ų indicates high polarity, suggesting 3-(3,4-Dimethyl-2-pentenoyl)bruceantin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(3,4-Dimethyl-2-pentenoyl)bruceantin has 2 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 3-(3,4-Dimethyl-2-pentenoyl)bruceantin?
The CAS number of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin is 76215-40-2.
What is the molecular formula of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin?
The molecular formula of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin is C35H46O12.
What is the molecular weight of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin?
The molecular weight of 3-(3,4-Dimethyl-2-pentenoyl)bruceantin is 658.30 g/mol.
Where can I buy 3-(3,4-Dimethyl-2-pentenoyl)bruceantin?
You can request a quote for 3-(3,4-Dimethyl-2-pentenoyl)bruceantin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3,4-Dimethyl-2-pentenoyl)bruceantin?
Yes, KEHONG BIO provides custom synthesis services for 3-(3,4-Dimethyl-2-pentenoyl)bruceantin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.