Aconityldoxorubicin
TL;DR: Aconityldoxorubicin (CAS 114390-31-7) is a chemical compound with molecular formula C33H33NO16 and molecular weight 699.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(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
| Molecular Formula | C33H33NO16 |
|---|---|
| Molecular Weight | 699.18 g/mol |
| LogP | -0.3555 |
| Topological Polar Surface Area | 283.75 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 699.17993 |
| Heavy Atoms | 50 |
| Complexity | 1848.9233 |
Chemical Identifiers
| CAS Number | 114390-31-7 |
|---|---|
| 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)NC(=O)/C=C(/CC(=O)O)\C(=O)O)O |
Product Overview
Aconityldoxorubicin (CAS 114390-31-7), with molecular formula C33H33NO16 and molecular weight 699.18 g/mol. IUPAC: (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.
Chemical Property Profile of Aconityldoxorubicin
Property Insights of Aconityldoxorubicin
The XLogP value of -0.3555 indicates that Aconityldoxorubicin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 283.75 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 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
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 699.18 g/mol.
Where can I buy Aconityldoxorubicin?
You can request a quote for Aconityldoxorubicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aconityldoxorubicin?
Yes, KEHONG BIO provides custom synthesis services for Aconityldoxorubicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.