Aconityldoxorubicin
TL;DR: Aconityldoxorubicin (CAS 114390-31-7) is a chemical compound with molecular formula C33H33NO16 and molecular weight 699.17993 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2Z)-2-[2-[[(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]amino]-2-oxoethylidene]butanedioic acid
Also Known As: Aconityldoxorubicin, CA-Dxr, J1.629.626K, J3.137.448K, (2Z)-2-[2-[[(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]amino]-2-oxoethylidene]butanedioic acid
Technical Specifications
| Molecular Formula | C33H33NO16 |
| Molecular Weight | 699.17993 g/mol |
| XLogP | 0.8 |
| Topological Polar Surface Area (TPSA) | 284.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Exact Mass | 699.17993 Da |
| Heavy Atoms | 50 |
| Complexity | 1420.0 |
| 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)/C=C(/CC(=O)O)\C(=O)O)O |
| InChIKey | XULUYSQCLZAMJZ-DZMFYADZSA-N |
Chemical Property Profile of Aconityldoxorubicin
Property Insights of Aconityldoxorubicin
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aconityldoxorubicin. The TPSA of 284.0 Ų indicates high polarity, suggesting Aconityldoxorubicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aconityldoxorubicin has 8 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Aconityldoxorubicin?
The CAS number of Aconityldoxorubicin is 114390-31-7.
What is the molecular formula of Aconityldoxorubicin?
The molecular formula of Aconityldoxorubicin is C33H33NO16.
What is the molecular weight of Aconityldoxorubicin?
The molecular weight of Aconityldoxorubicin is 699.17993 g/mol.
Where can I buy Aconityldoxorubicin?
You can request a quote for Aconityldoxorubicin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Aconityldoxorubicin?
Yes, CoreyChem provides custom synthesis services for Aconityldoxorubicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.