Thalicoside A
TL;DR: Thalicoside A (CAS 93208-45-8) is a chemical compound with molecular formula C42H70O14 and molecular weight 798.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Thalicoside A, (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (22S)-3beta-(beta-D-Glucopyranosyloxy)-16beta,22-dihydroxy-8alpha,9beta-9,19-cyclolanost-24-en-28-yl beta-D-glucopyranoside, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
| Molecular Formula | C42H70O14 |
|---|---|
| Molecular Weight | 798.48 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 239.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 11 |
| Exact Mass | 798.47656 |
| Heavy Atoms | 56 |
| Complexity | 1450.0 |
Chemical Identifiers
| CAS Number | 93208-45-8 |
|---|---|
| SMILES | C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O |
| InChIKey | DWONHNNHWHSAHV-JJMLNUPDSA-N |
Product Overview
Thalicoside A (CAS 93208-45-8), with molecular formula C42H70O14 and molecular weight 798.48 g/mol. IUPAC: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of Thalicoside A
Property Insights of Thalicoside A
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thalicoside A. The TPSA of 239.0 Ų indicates high polarity, suggesting Thalicoside A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thalicoside A has 10 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thalicoside A?
The CAS number of Thalicoside A is 93208-45-8.
What is the molecular formula of Thalicoside A?
The molecular formula of Thalicoside A is C42H70O14.
What is the molecular weight of Thalicoside A?
The molecular weight of Thalicoside A is 798.48 g/mol.
Where can I buy Thalicoside A?
You can request a quote for Thalicoside A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thalicoside A?
Yes, KEHONG BIO provides custom synthesis services for Thalicoside A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.