12-Acetyl-3,15-disenecioyl bruceolide
TL;DR: 12-Acetyl-3,15-disenecioyl bruceolide (CAS 81612-60-4) is a chemical compound with molecular formula C33H40O13 and molecular weight 644.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: 12-Acetyl-3,15-disenecioyl bruceolide, 9H-Purine-2,6-diamine, N2-phenyl-, Methyl (11beta,12alpha,15beta)-12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate, Methyl 12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-, Picras-3-en-21-oic acid, 12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
| Molecular Formula | C33H40O13 |
|---|---|
| Molecular Weight | 644.25 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 178.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 644.2469 |
| Heavy Atoms | 46 |
| Complexity | 1500.0 |
Chemical Identifiers
| CAS Number | 81612-60-4 |
|---|---|
| SMILES | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)OC(=O)C)O)C)OC(=O)C=C(C)C |
| InChIKey | PPKRECYSJWUFCI-JVJJDCHPSA-N |
Product Overview
12-Acetyl-3,15-disenecioyl bruceolide (CAS 81612-60-4), with molecular formula C33H40O13 and molecular weight 644.25 g/mol. IUPAC: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-16-acetyloxy-15-hydroxy-9,13-dimethyl-3,10-bis(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of 12-Acetyl-3,15-disenecioyl bruceolide
Property Insights of 12-Acetyl-3,15-disenecioyl bruceolide
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 12-Acetyl-3,15-disenecioyl bruceolide. The TPSA of 178.0 Ų indicates high polarity, suggesting 12-Acetyl-3,15-disenecioyl bruceolide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 12-Acetyl-3,15-disenecioyl bruceolide has 1 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-Acetyl-3,15-disenecioyl bruceolide?
The CAS number of 12-Acetyl-3,15-disenecioyl bruceolide is 81612-60-4.
What is the molecular formula of 12-Acetyl-3,15-disenecioyl bruceolide?
The molecular formula of 12-Acetyl-3,15-disenecioyl bruceolide is C33H40O13.
What is the molecular weight of 12-Acetyl-3,15-disenecioyl bruceolide?
The molecular weight of 12-Acetyl-3,15-disenecioyl bruceolide is 644.25 g/mol.
Where can I buy 12-Acetyl-3,15-disenecioyl bruceolide?
You can request a quote for 12-Acetyl-3,15-disenecioyl bruceolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-Acetyl-3,15-disenecioyl bruceolide?
Yes, KEHONG BIO provides custom synthesis services for 12-Acetyl-3,15-disenecioyl bruceolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.