Doxorubicin deriv.
TL;DR: Doxorubicin deriv. (CAS 96441-28-0) is a chemical compound with molecular formula C32H32N2O12 and molecular weight 636.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methyl-4-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane-13-carbonitrile
Also Known As: Doxorubicin deriv., Oxazolocyanomorpholino adriamycin, Oxazolo-cyanomorpholino derivative of doxorubicin, 1H-Pyrano(4',3':4,5)oxazolo(2,3-c)(1,4)oxazine-6-carbonitrile, 3-((1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl)oxy)octahydro-1-methyl-, 1-Methyl-3-{[3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}octahydro-1H-pyrano[4',3':4,5][1,3]oxazolo[2,3-c][1,4]oxazine-6-carbonitrile
| Molecular Formula | C32H32N2O12 |
|---|---|
| Molecular Weight | 636.20 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 205.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 5 |
| Exact Mass | 636.1955 |
| Heavy Atoms | 46 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 96441-28-0 |
|---|---|
| SMILES | CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7C(COCC7O2)C#N |
| InChIKey | IHOCODSXQYBUAX-UHFFFAOYSA-N |
Product Overview
Doxorubicin deriv. (CAS 96441-28-0), with molecular formula C32H32N2O12 and molecular weight 636.20 g/mol. IUPAC: 6-methyl-4-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane-13-carbonitrile.
Chemical Property Profile of Doxorubicin deriv.
Property Insights of Doxorubicin deriv.
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Doxorubicin deriv.. The TPSA of 205.0 Ų indicates high polarity, suggesting Doxorubicin deriv. may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Doxorubicin deriv. has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Doxorubicin deriv.?
The CAS number of Doxorubicin deriv. is 96441-28-0.
What is the molecular formula of Doxorubicin deriv.?
The molecular formula of Doxorubicin deriv. is C32H32N2O12.
What is the molecular weight of Doxorubicin deriv.?
The molecular weight of Doxorubicin deriv. is 636.20 g/mol.
Where can I buy Doxorubicin deriv.?
You can request a quote for Doxorubicin deriv. directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Doxorubicin deriv.?
Yes, KEHONG BIO provides custom synthesis services for Doxorubicin deriv. and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.