Guaiacin B
TL;DR: Guaiacin B (CAS 101021-02-7) is a chemical compound with molecular formula C47H76O17 and molecular weight 912.51 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Guaiacin B, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, Oleanolic acid-3-O-(glucopyranosyl-1-3-arabinopyranosyl)-28-1-glucopyranosyl ester, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Molecular Formula | C47H76O17 |
|---|---|
| Molecular Weight | 912.51 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 275.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 9 |
| Exact Mass | 912.50824 |
| Heavy Atoms | 64 |
| Complexity | 1740.0 |
Chemical Identifiers
| CAS Number | 101021-02-7 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| InChIKey | LCMURMAVBYASPU-REEYWUBFSA-N |
Product Overview
Guaiacin B (CAS 101021-02-7), with molecular formula C47H76O17 and molecular weight 912.51 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
Chemical Property Profile of Guaiacin B
Property Insights of Guaiacin B
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Guaiacin B. The TPSA of 275.0 Ų indicates high polarity, suggesting Guaiacin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Guaiacin B has 10 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Guaiacin B?
The CAS number of Guaiacin B is 101021-02-7.
What is the molecular formula of Guaiacin B?
The molecular formula of Guaiacin B is C47H76O17.
What is the molecular weight of Guaiacin B?
The molecular weight of Guaiacin B is 912.51 g/mol.
Where can I buy Guaiacin B?
You can request a quote for Guaiacin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Guaiacin B?
Yes, KEHONG BIO provides custom synthesis services for Guaiacin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.