thapsigargicin
TL;DR: thapsigargicin (CAS 67526-94-7) is a chemical compound with molecular formula C32H46O12 and molecular weight 622.30 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] hexanoate
Also Known As: thapsigargicin, [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] hexanoate, [(3S,3Ar,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate, [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]uran-7-yl] hexanoate, 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 hexanoate
| Molecular Formula | C32H46O12 |
|---|---|
| Molecular Weight | 622.30 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 15 |
| Exact Mass | 622.29895 |
| Heavy Atoms | 44 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 67526-94-7 |
|---|---|
| SMILES | CCCCCC(=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 | LXWLOFYIORKNSA-UHFFFAOYSA-N |
Product Overview
thapsigargicin (CAS 67526-94-7), with molecular formula C32H46O12 and molecular weight 622.30 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] hexanoate.
Chemical Property Profile of thapsigargicin
Property Insights of thapsigargicin
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for thapsigargicin. The TPSA of 172.0 Ų indicates high polarity, suggesting thapsigargicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, thapsigargicin 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 thapsigargicin?
The CAS number of thapsigargicin is 67526-94-7.
What is the molecular formula of thapsigargicin?
The molecular formula of thapsigargicin is C32H46O12.
What is the molecular weight of thapsigargicin?
The molecular weight of thapsigargicin is 622.30 g/mol.
Where can I buy thapsigargicin?
You can request a quote for thapsigargicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for thapsigargicin?
Yes, KEHONG BIO provides custom synthesis services for thapsigargicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.