Bruceanol C
TL;DR: Bruceanol C (CAS 114586-21-9) is a chemical compound with molecular formula C31H38O13 and molecular weight 618.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2R,3S,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-5-acetyloxy-4,5-dimethyl-2-oxohex-3-enoyl]-12,15,16-trihydroxy-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: Bruceanol C, Methyl (2R,3S,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-5-acetyloxy-4,5-dimethyl-2-oxohex-3-enoyl]-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Picras-3-en-21-oic acid, 15-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(E))-, methyl (2R,3S,6R,8S,12S,13S,14R,15R,16S,17R)-3-((E)-5-acetyloxy-4,5-dimethyl-2-oxohex-3-enoyl)-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate
| Molecular Formula | C31H38O13 |
|---|---|
| Molecular Weight | 618.23 g/mol |
| LogP | -0.2335 |
| Topological Polar Surface Area | 200.03 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 618.23126 |
| Heavy Atoms | 44 |
| Complexity | 1424.8483 |
Chemical Identifiers
| CAS Number | 114586-21-9 |
|---|---|
| SMILES | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)C(=O)C(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
Product Overview
Bruceanol C (CAS 114586-21-9), with molecular formula C31H38O13 and molecular weight 618.23 g/mol. IUPAC: methyl (2R,3S,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-5-acetyloxy-4,5-dimethyl-2-oxohex-3-enoyl]-12,15,16-trihydroxy-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 Bruceanol C
Property Insights of Bruceanol C
The XLogP value of -0.2335 indicates that Bruceanol C is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 200.03 Ų indicates high polarity, suggesting Bruceanol C may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bruceanol C has 3 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 Bruceanol C?
The CAS number of Bruceanol C is 114586-21-9.
What is the molecular formula of Bruceanol C?
The molecular formula of Bruceanol C is C31H38O13.
What is the molecular weight of Bruceanol C?
The molecular weight of Bruceanol C is 618.23 g/mol.
Where can I buy Bruceanol C?
You can request a quote for Bruceanol C directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bruceanol C?
Yes, KEHONG BIO provides custom synthesis services for Bruceanol C and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.