15-(2(E)-Nonenoyl)bruceolide
TL;DR: 15-(2(E)-Nonenoyl)bruceolide (CAS 111990-51-3) is a chemical compound with molecular formula C30H40O11 and molecular weight 576.26 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,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-[(E)-non-2-enoyl]oxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: 15-(2(E)-Nonenoyl)bruceolide
| Molecular Formula | C30H40O11 |
|---|---|
| Molecular Weight | 576.26 g/mol |
| LogP | 2.0774 |
| Topological Polar Surface Area | 165.89 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Exact Mass | 576.2571 |
| Heavy Atoms | 41 |
| Complexity | 1190.8177 |
Chemical Identifiers
| CAS Number | 111990-51-3 |
|---|---|
| SMILES | CCCCCC/C=C/C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H](C([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)O)C)O)O)C(=O)OC |
Product Overview
15-(2(E)-Nonenoyl)bruceolide (CAS 111990-51-3), with molecular formula C30H40O11 and molecular weight 576.26 g/mol. IUPAC: methyl (1R,2S,3R,6R,8R,13S,14R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-[(E)-non-2-enoyl]oxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of 15-(2(E)-Nonenoyl)bruceolide
Property Insights of 15-(2(E)-Nonenoyl)bruceolide
The XLogP value of 2.0774 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 15-(2(E)-Nonenoyl)bruceolide. The TPSA of 165.89 Ų indicates high polarity, suggesting 15-(2(E)-Nonenoyl)bruceolide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 15-(2(E)-Nonenoyl)bruceolide 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 15-(2(E)-Nonenoyl)bruceolide?
The CAS number of 15-(2(E)-Nonenoyl)bruceolide is 111990-51-3.
What is the molecular formula of 15-(2(E)-Nonenoyl)bruceolide?
The molecular formula of 15-(2(E)-Nonenoyl)bruceolide is C30H40O11.
What is the molecular weight of 15-(2(E)-Nonenoyl)bruceolide?
The molecular weight of 15-(2(E)-Nonenoyl)bruceolide is 576.26 g/mol.
Where can I buy 15-(2(E)-Nonenoyl)bruceolide?
You can request a quote for 15-(2(E)-Nonenoyl)bruceolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 15-(2(E)-Nonenoyl)bruceolide?
Yes, KEHONG BIO provides custom synthesis services for 15-(2(E)-Nonenoyl)bruceolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.