Bruceoside A
TL;DR: Bruceoside A (CAS 63306-30-9) is a chemical compound with molecular formula C32H42O16 and molecular weight 682.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Also Known As: Bruceoside A, Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate, Picras-1-en-21-oic acid, 11,12-dihydroxy-3,16-dioxo-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-15-((3-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (11-beta,12-alpha,15-beta)-, methyl dihydroxy-dimethyl-(3-methylbut-2-enoyloxy)-dioxo-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]carboxylate, methyl(11
| Molecular Formula | C32H42O16 |
|---|---|
| Molecular Weight | 682.25 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 245.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 8 |
| Exact Mass | 682.2473 |
| Heavy Atoms | 48 |
| Complexity | 1440.0 |
Chemical Identifiers
| CAS Number | 63306-30-9 |
|---|---|
| SMILES | C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| InChIKey | AKSGLPBROCFVSE-JIJKBWMESA-N |
Product Overview
Bruceoside A (CAS 63306-30-9), with molecular formula C32H42O16 and molecular weight 682.25 g/mol. IUPAC: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate.
Chemical Property Profile of Bruceoside A
Property Insights of Bruceoside A
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bruceoside A. The TPSA of 245.0 Ų indicates high polarity, suggesting Bruceoside A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bruceoside A has 6 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bruceoside A?
The CAS number of Bruceoside A is 63306-30-9.
What is the molecular formula of Bruceoside A?
The molecular formula of Bruceoside A is C32H42O16.
What is the molecular weight of Bruceoside A?
The molecular weight of Bruceoside A is 682.25 g/mol.
Where can I buy Bruceoside A?
You can request a quote for Bruceoside A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bruceoside A?
Yes, KEHONG BIO provides custom synthesis services for Bruceoside A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.