2-Hydroxy-2-deoxotetrahydrobrusatol lactol
TL;DR: 2-Hydroxy-2-deoxotetrahydrobrusatol lactol (CAS 81608-59-5) is a chemical compound with molecular formula C26H40O11 and molecular weight 528.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,6R,8S,13S,14R,15R,16S,17S)-4,10,11,15,16-pentahydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate
Also Known As: 2-Hydroxy-2-deoxotetrahydrobrusatol lactol, Methyl 13,20-epoxy-2,3,11,12,16-pentahydroxy-15-(3-methyl-1-oxobutoxy)picrasan-21-oate, Picrasan-21-oic acid, 13,20-epoxy-2,3,11,12,16-pentahydroxy-15-(3-methyl-1-oxobutoxy)-, methyl ester, Methyl 2,3,11,12,16-pentahydroxy-15-[(3-methylbutanoyl)oxy]-13,20-epoxypicrasan-21-oate, Methyl (4xi)-2,3,11beta,12alpha,16-pentahydroxy-15beta-[(3-methylbutanoyl)oxy]-13,20-epoxypicrasan-21-oate
| Molecular Formula | C26H40O11 |
|---|---|
| Molecular Weight | 528.26 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 528.2571 |
| Heavy Atoms | 37 |
| Complexity | 941.0 |
Chemical Identifiers
| CAS Number | 81608-59-5 |
|---|---|
| SMILES | CC1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(O3)O)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(CC(C1O)O)C)O)O)C(=O)OC |
| InChIKey | UJCWTTPZAOPWQR-BBYIKHOBSA-N |
Product Overview
2-Hydroxy-2-deoxotetrahydrobrusatol lactol (CAS 81608-59-5), with molecular formula C26H40O11 and molecular weight 528.26 g/mol. IUPAC: methyl (1R,2S,3R,6R,8S,13S,14R,15R,16S,17S)-4,10,11,15,16-pentahydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate.
Chemical Property Profile of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol
Property Insights of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Hydroxy-2-deoxotetrahydrobrusatol lactol. The TPSA of 172.0 Ų indicates high polarity, suggesting 2-Hydroxy-2-deoxotetrahydrobrusatol lactol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Hydroxy-2-deoxotetrahydrobrusatol lactol has 5 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 2-Hydroxy-2-deoxotetrahydrobrusatol lactol?
The CAS number of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol is 81608-59-5.
What is the molecular formula of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol?
The molecular formula of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol is C26H40O11.
What is the molecular weight of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol?
The molecular weight of 2-Hydroxy-2-deoxotetrahydrobrusatol lactol is 528.26 g/mol.
Where can I buy 2-Hydroxy-2-deoxotetrahydrobrusatol lactol?
You can request a quote for 2-Hydroxy-2-deoxotetrahydrobrusatol lactol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxy-2-deoxotetrahydrobrusatol lactol?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxy-2-deoxotetrahydrobrusatol lactol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.