Thapsuine A
TL;DR: Thapsuine A (CAS 76429-00-0) is a chemical compound with molecular formula C54H88O21 and molecular weight 1072.58 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Also Known As: Thapsuine A, 23-Hydroxy-13alpha,17alpha-13,28-epoxyolean-11-en-3beta-yl 6-deoxyhexopyranosyl-(1->3)-[hexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->6)]hexopyranoside
| Molecular Formula | C54H88O21 |
|---|---|
| Molecular Weight | 1072.58 g/mol |
| LogP | -0.5179 |
| Topological Polar Surface Area | 325.83 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 11 |
| Exact Mass | 1072.5818 |
| Heavy Atoms | 75 |
| Complexity | 2067.5122 |
Chemical Identifiers
| CAS Number | 76429-00-0 |
|---|---|
| SMILES | CC1C(C(C(C(O1)OC2C(C(OC(C2O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(CC[C@@]8([C@H]6CC(CC8)(C)C)CO7)C)C)C)COC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O |
Product Overview
Thapsuine A (CAS 76429-00-0), with molecular formula C54H88O21 and molecular weight 1072.58 g/mol. IUPAC: 2-[2-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.
Chemical Property Profile of Thapsuine A
Property Insights of Thapsuine A
The XLogP value of -0.5179 indicates that Thapsuine A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 325.83 Ų indicates high polarity, suggesting Thapsuine A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thapsuine A has 12 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thapsuine A?
The CAS number of Thapsuine A is 76429-00-0.
What is the molecular formula of Thapsuine A?
The molecular formula of Thapsuine A is C54H88O21.
What is the molecular weight of Thapsuine A?
The molecular weight of Thapsuine A is 1072.58 g/mol.
Where can I buy Thapsuine A?
You can request a quote for Thapsuine A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thapsuine A?
Yes, KEHONG BIO provides custom synthesis services for Thapsuine A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.