thapsigargin
TL;DR: thapsigargin (CAS 67526-95-8) is a chemical compound with molecular formula C34H50O12 and molecular weight 650.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
Also Known As: thapsigargin, THAPSIGARGINE, Azuleno[4,5-b]furan, octanoic acid deriv., [6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate, 6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
| Molecular Formula | C34H50O12 |
|---|---|
| Molecular Weight | 650.33 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 17 |
| Exact Mass | 650.3302 |
| Heavy Atoms | 46 |
| Complexity | 1270.0 |
Chemical Identifiers
| CAS Number | 67526-95-8 |
|---|---|
| SMILES | CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O |
| InChIKey | IXFPJGBNCFXKPI-UHFFFAOYSA-N |
Product Overview
thapsigargin (CAS 67526-95-8), with molecular formula C34H50O12 and molecular weight 650.33 g/mol. IUPAC: [6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.
Chemical Property Profile of thapsigargin
Property Insights of thapsigargin
The XLogP value of 3.6 indicates that thapsigargin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 172.0 Ų indicates high polarity, suggesting thapsigargin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, thapsigargin has 2 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of thapsigargin?
The CAS number of thapsigargin is 67526-95-8.
What is the molecular formula of thapsigargin?
The molecular formula of thapsigargin is C34H50O12.
What is the molecular weight of thapsigargin?
The molecular weight of thapsigargin is 650.33 g/mol.
Where can I buy thapsigargin?
You can request a quote for thapsigargin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for thapsigargin?
Yes, KEHONG BIO provides custom synthesis services for thapsigargin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.