Enmein-3-acetate
TL;DR: Enmein-3-acetate (CAS 7122-00-1) is a chemical compound with molecular formula C22H28O7 and molecular weight 404.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,6R,8S,9S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate
Also Known As: ENMEIN-3-ACETATE, NCI60_002338, (hydroxy-dimethyl-methylene-dioxo-[?]yl) acetate, (2R,3aR,13S,13aS)-13-Hydroxy-1,1-dimethyl-7-methylidene-5,6-dioxododecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-2-yl acetate, 5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, 2-(acetyloxy)decahydro-13-hydroxy-1,1-dimethyl-7-methylene-, (2R,3aR,13S,13aS)-
| Molecular Formula | C22H28O7 |
|---|---|
| Molecular Weight | 404.18 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 404.1835 |
| Heavy Atoms | 29 |
| Complexity | 831.0 |
Chemical Identifiers
| CAS Number | 7122-00-1 |
|---|---|
| SMILES | CC(=O)O[C@@H]1C[C@@H]2C3(CO[C@@H]([C@H]3C1(C)C)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2 |
| InChIKey | MWJMINDXYBAFMN-CIRVQHMCSA-N |
Product Overview
Enmein-3-acetate (CAS 7122-00-1), with molecular formula C22H28O7 and molecular weight 404.18 g/mol. IUPAC: [(4R,6R,8S,9S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate.
Chemical Property Profile of Enmein-3-acetate
Property Insights of Enmein-3-acetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Enmein-3-acetate. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Enmein-3-acetate. Following Lipinski's Rule of Five, Enmein-3-acetate has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Enmein-3-acetate?
The CAS number of Enmein-3-acetate is 7122-00-1.
What is the molecular formula of Enmein-3-acetate?
The molecular formula of Enmein-3-acetate is C22H28O7.
What is the molecular weight of Enmein-3-acetate?
The molecular weight of Enmein-3-acetate is 404.18 g/mol.
Where can I buy Enmein-3-acetate?
You can request a quote for Enmein-3-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Enmein-3-acetate?
Yes, KEHONG BIO provides custom synthesis services for Enmein-3-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.