Methyl 2-acetyltormentate
TL;DR: Methyl 2-acetyltormentate (CAS 77820-51-0) is a chemical compound with molecular formula C33H52O6 and molecular weight 544.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Methyl 2-acetyltormentate, Methyl 2-acetyltormentic acid, Urs-12-en-28-oic acid, 2-(acetyloxy)-3,19-dihydroxy-, methyl ester, (2alpha,3beta)-, Methyl 2-(acetyloxy)-3,19-dihydroxyurs-12-en-28-oate, Methyl (5xi)-2alpha-(acetyloxy)-3beta,19-dihydroxy-18alpha-urs-12-en-28-oate
| Molecular Formula | C33H52O6 |
|---|---|
| Molecular Weight | 544.38 g/mol |
| LogP | 5.9 |
| Topological Polar Surface Area | 93.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 544.3764 |
| Heavy Atoms | 39 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 77820-51-0 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C)C)C)[C@H]2[C@]1(C)O)C)C(=O)OC |
| InChIKey | WDLTZQAZOXFRGL-OJSNPXPSSA-N |
Product Overview
Methyl 2-acetyltormentate (CAS 77820-51-0), with molecular formula C33H52O6 and molecular weight 544.38 g/mol. IUPAC: methyl (1R,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
Chemical Property Profile of Methyl 2-acetyltormentate
Property Insights of Methyl 2-acetyltormentate
The XLogP value of 5.9 indicates that Methyl 2-acetyltormentate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-acetyltormentate. Following Lipinski's Rule of Five, Methyl 2-acetyltormentate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl 2-acetyltormentate?
The CAS number of Methyl 2-acetyltormentate is 77820-51-0.
What is the molecular formula of Methyl 2-acetyltormentate?
The molecular formula of Methyl 2-acetyltormentate is C33H52O6.
What is the molecular weight of Methyl 2-acetyltormentate?
The molecular weight of Methyl 2-acetyltormentate is 544.38 g/mol.
Where can I buy Methyl 2-acetyltormentate?
You can request a quote for Methyl 2-acetyltormentate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-acetyltormentate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-acetyltormentate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.