4-Demethyl-6,7-demethylene-1-epipodophyllotoxin
TL;DR: 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin (CAS 138456-91-4) is a chemical compound with molecular formula C20H20O8 and molecular weight 388.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3aR,4S,9R,9aR)-4,6,7-trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Also Known As: Podophyllotoxin Impurity 2, 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin, (3aR,4S,9R,9aR)-4,6,7-Trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho(2,3-c)furan-1(3H)-one, (3aR,4S,9R,9aR)-4,6,7-Trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one, Naphtho(2,3-c)furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4,6,7-trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-, (3aR-(3aalpha,4beta,9alpha,9abeta))-
| Molecular Formula | C20H20O8 |
|---|---|
| Molecular Weight | 388.12 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 388.1158 |
| Heavy Atoms | 28 |
| Complexity | 571.0 |
Chemical Identifiers
| CAS Number | 138456-91-4 |
|---|---|
| SMILES | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)O)O)O |
| InChIKey | SMPCOLOECPREKW-HQKIHSOMSA-N |
Product Overview
4-Demethyl-6,7-demethylene-1-epipodophyllotoxin (CAS 138456-91-4), with molecular formula C20H20O8 and molecular weight 388.12 g/mol. IUPAC: (3aR,4S,9R,9aR)-4,6,7-trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.
Chemical Property Profile of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin
Property Insights of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin. Following Lipinski's Rule of Five, 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin has 4 hydrogen bond donor(s) and 8 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 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin?
The CAS number of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin is 138456-91-4.
What is the molecular formula of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin?
The molecular formula of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin is C20H20O8.
What is the molecular weight of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin?
The molecular weight of 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin is 388.12 g/mol.
Where can I buy 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin?
You can request a quote for 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin?
Yes, KEHONG BIO provides custom synthesis services for 4-Demethyl-6,7-demethylene-1-epipodophyllotoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.