Acetylthevetin B
TL;DR: Acetylthevetin B (CAS 82145-55-9) is a chemical compound with molecular formula C44H68O19 and molecular weight 900.44 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
Also Known As: Acetylthevetin B, Thevetin B monoacetate, 2'- O -Acetylthevetin B, 2'-epi-2'-O-acetylthevetin B, [2-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
| Molecular Formula | C44H68O19 |
|---|---|
| Molecular Weight | 900.44 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 279.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 12 |
| Exact Mass | 900.4355 |
| Heavy Atoms | 63 |
| Complexity | 1680.0 |
Chemical Identifiers
| CAS Number | 82145-55-9 |
|---|---|
| SMILES | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O |
| InChIKey | ILSCMGXPNCDKNU-UHFFFAOYSA-N |
Product Overview
Acetylthevetin B (CAS 82145-55-9), with molecular formula C44H68O19 and molecular weight 900.44 g/mol. IUPAC: [2-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate.
Chemical Property Profile of Acetylthevetin B
Property Insights of Acetylthevetin B
The XLogP value of -1.1 indicates that Acetylthevetin B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 279.0 Ų indicates high polarity, suggesting Acetylthevetin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acetylthevetin B has 8 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acetylthevetin B?
The CAS number of Acetylthevetin B is 82145-55-9.
What is the molecular formula of Acetylthevetin B?
The molecular formula of Acetylthevetin B is C44H68O19.
What is the molecular weight of Acetylthevetin B?
The molecular weight of Acetylthevetin B is 900.44 g/mol.
Where can I buy Acetylthevetin B?
You can request a quote for Acetylthevetin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetylthevetin B?
Yes, KEHONG BIO provides custom synthesis services for Acetylthevetin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.