4'-O-Methyldoxorubicin
TL;DR: 4'-O-Methyldoxorubicin (CAS 77121-90-5) is a chemical compound with molecular formula C28H31NO11 and molecular weight 557.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Also Known As: 4'-O-Methyldoxorubicin, (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione, 3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenyl 3-amino-2,3,6-trideoxy-4-O-methylhexopyranoside, 5,12-Naphthacenedione, (10-(3-amino-2,3,6-trideoxy-4-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-, 5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-4-O-methyl-.
| Molecular Formula | C28H31NO11 |
|---|---|
| Molecular Weight | 557.19 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 195.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Exact Mass | 557.1897 |
| Heavy Atoms | 40 |
| Complexity | 993.0 |
Chemical Identifiers
| CAS Number | 77121-90-5 |
|---|---|
| SMILES | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC |
| InChIKey | TUEYGBZZQFXBOS-PODHPLMESA-N |
Product Overview
4'-O-Methyldoxorubicin (CAS 77121-90-5), with molecular formula C28H31NO11 and molecular weight 557.19 g/mol. IUPAC: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
Chemical Property Profile of 4'-O-Methyldoxorubicin
Property Insights of 4'-O-Methyldoxorubicin
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4'-O-Methyldoxorubicin. The TPSA of 195.0 Ų indicates high polarity, suggesting 4'-O-Methyldoxorubicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4'-O-Methyldoxorubicin has 5 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 4'-O-Methyldoxorubicin?
The CAS number of 4'-O-Methyldoxorubicin is 77121-90-5.
What is the molecular formula of 4'-O-Methyldoxorubicin?
The molecular formula of 4'-O-Methyldoxorubicin is C28H31NO11.
What is the molecular weight of 4'-O-Methyldoxorubicin?
The molecular weight of 4'-O-Methyldoxorubicin is 557.19 g/mol.
Where can I buy 4'-O-Methyldoxorubicin?
You can request a quote for 4'-O-Methyldoxorubicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4'-O-Methyldoxorubicin?
Yes, KEHONG BIO provides custom synthesis services for 4'-O-Methyldoxorubicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.