Theprubicin
TL;DR: Theprubicin (CAS 95343-20-7) is a chemical compound with molecular formula C32H38ClNO12 and molecular weight 663.21 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-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
Also Known As: Theprubicin, Pirarubicin HCl, Pinorubin (TN), Therarubicin (TN), Pirarubicin hydrochloride
| Molecular Formula | C32H38ClNO12 |
|---|---|
| Molecular Weight | 663.21 g/mol |
| LogP | 1.974 |
| Topological Polar Surface Area | 204.3 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 663.20825 |
| Heavy Atoms | 46 |
| Complexity | 1529.6765 |
Chemical Identifiers
| CAS Number | 95343-20-7 |
|---|---|
| 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)O[C@H]6CCCCO6.Cl |
Product Overview
Theprubicin (CAS 95343-20-7), with molecular formula C32H38ClNO12 and molecular weight 663.21 g/mol. IUPAC: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.
Chemical Property Profile of Theprubicin
Property Insights of Theprubicin
The XLogP value of 1.974 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theprubicin. The TPSA of 204.3 Ų indicates high polarity, suggesting Theprubicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theprubicin has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theprubicin?
The CAS number of Theprubicin is 95343-20-7.
What is the molecular formula of Theprubicin?
The molecular formula of Theprubicin is C32H38ClNO12.
What is the molecular weight of Theprubicin?
The molecular weight of Theprubicin is 663.21 g/mol.
Where can I buy Theprubicin?
You can request a quote for Theprubicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theprubicin?
Yes, KEHONG BIO provides custom synthesis services for Theprubicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.