N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin
TL;DR: N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin (CAS 160065-76-9) is a chemical compound with molecular formula C41H44N2O21 and molecular weight 900.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
Also Known As: HMR 1826, N-(4-glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin, SID:134224970, 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-((((4-(beta-D-glucopyranosyloxy)-3-nitrophenyl)methoxy)carbonyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-, (8S-cis)-, [3-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
| Molecular Formula | C41H44N2O21 |
|---|---|
| Molecular Weight | 900.24 g/mol |
| LogP | -0.9441 |
| Topological Polar Surface Area | 360.9 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 12 |
| Exact Mass | 900.24365 |
| Heavy Atoms | 64 |
| Complexity | 2371.7158 |
Chemical Identifiers
| CAS Number | 160065-76-9 |
|---|---|
| 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)NC(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[N+](=O)[O-])O |
Product Overview
N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin (CAS 160065-76-9), with molecular formula C41H44N2O21 and molecular weight 900.24 g/mol. IUPAC: [3-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.
Chemical Property Profile of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin
Property Insights of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin
The XLogP value of -0.9441 indicates that N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 360.9 Ų indicates high polarity, suggesting N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin has 10 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin?
The CAS number of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin is 160065-76-9.
What is the molecular formula of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin?
The molecular formula of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin is C41H44N2O21.
What is the molecular weight of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin?
The molecular weight of N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin is 900.24 g/mol.
Where can I buy N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin?
You can request a quote for N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin?
Yes, KEHONG BIO provides custom synthesis services for N-(4-Glucuronyl-3-nitrobenzyloxycarbonyl)doxorubicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.