ISOBRUCEIN A
TL;DR: ISOBRUCEIN A (CAS 57629-50-2) is a chemical compound with molecular formula C26H34O11 and molecular weight 522.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: ISOBRUCEIN A, NCI60_002273, Methyl 1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, Picras-3-en-21-oic acid,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-, Picras-4-en-21-oic acid,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester
| Molecular Formula | C26H34O11 |
|---|---|
| Molecular Weight | 522.21 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 522.2101 |
| Heavy Atoms | 37 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 57629-50-2 |
|---|---|
| SMILES | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | NTBOLWMPXFGUHO-UHFFFAOYSA-N |
Product Overview
ISOBRUCEIN A (CAS 57629-50-2), with molecular formula C26H34O11 and molecular weight 522.21 g/mol. IUPAC: methyl 12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of ISOBRUCEIN A
Property Insights of ISOBRUCEIN A
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ISOBRUCEIN A. The TPSA of 166.0 Ų indicates high polarity, suggesting ISOBRUCEIN A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ISOBRUCEIN 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 ISOBRUCEIN A?
The CAS number of ISOBRUCEIN A is 57629-50-2.
What is the molecular formula of ISOBRUCEIN A?
The molecular formula of ISOBRUCEIN A is C26H34O11.
What is the molecular weight of ISOBRUCEIN A?
The molecular weight of ISOBRUCEIN A is 522.21 g/mol.
Where can I buy ISOBRUCEIN A?
You can request a quote for ISOBRUCEIN A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ISOBRUCEIN A?
Yes, KEHONG BIO provides custom synthesis services for ISOBRUCEIN A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.