BRUCEANTINOL
TL;DR: BRUCEANTINOL (CAS 53729-52-5) is a chemical compound with molecular formula C30H38O13 and molecular weight 606.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-10,15,16-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: BRUCEANTINOL, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-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 | C30H38O13 |
|---|---|
| Molecular Weight | 606.23 g/mol |
| LogP | 0.8388 |
| Topological Polar Surface Area | 192.19 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 5 |
| Exact Mass | 606.23126 |
| Heavy Atoms | 43 |
| Complexity | 1361.1918 |
Chemical Identifiers
| CAS Number | 53729-52-5 |
|---|---|
| SMILES | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
Product Overview
BRUCEANTINOL (CAS 53729-52-5), with molecular formula C30H38O13 and molecular weight 606.23 g/mol. IUPAC: methyl 3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-10,15,16-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 BRUCEANTINOL
Property Insights of BRUCEANTINOL
The XLogP value of 0.8388 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BRUCEANTINOL. The TPSA of 192.19 Ų indicates high polarity, suggesting BRUCEANTINOL may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, BRUCEANTINOL 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 BRUCEANTINOL?
The CAS number of BRUCEANTINOL is 53729-52-5.
What is the molecular formula of BRUCEANTINOL?
The molecular formula of BRUCEANTINOL is C30H38O13.
What is the molecular weight of BRUCEANTINOL?
The molecular weight of BRUCEANTINOL is 606.23 g/mol.
Where can I buy BRUCEANTINOL?
You can request a quote for BRUCEANTINOL directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BRUCEANTINOL?
Yes, KEHONG BIO provides custom synthesis services for BRUCEANTINOL and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.