N-Aconityldaunomycin
TL;DR: N-Aconityldaunomycin (CAS 80445-77-8) is a chemical compound with molecular formula C33H33NO15 and molecular weight 683.18 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)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-2-oxoethylidene]butanedioic acid
Also Known As: N-Aconityldaunomycin, N-cis-Aconityldaunomycin, N-ADM, Cis-aconityl-daunomycin, (2Z)-2-[2-[[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-2-oxoethylidene]butanedioic acid
| Molecular Formula | C33H33NO15 |
|---|---|
| Molecular Weight | 683.18 g/mol |
| LogP | 0.6721 |
| Topological Polar Surface Area | 263.52 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Exact Mass | 683.185 |
| Heavy Atoms | 49 |
| Complexity | 1830.2738 |
Chemical Identifiers
| CAS Number | 80445-77-8 |
|---|---|
| SMILES | C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)/C=C(/CC(=O)O)\C(=O)O)O |
Product Overview
N-Aconityldaunomycin (CAS 80445-77-8), with molecular formula C33H33NO15 and molecular weight 683.18 g/mol. IUPAC: (2Z)-2-[2-[[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-2-oxoethylidene]butanedioic acid.
Chemical Property Profile of N-Aconityldaunomycin
Property Insights of N-Aconityldaunomycin
The XLogP value of 0.6721 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Aconityldaunomycin. The TPSA of 263.52 Ų indicates high polarity, suggesting N-Aconityldaunomycin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, N-Aconityldaunomycin has 7 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 N-Aconityldaunomycin?
The CAS number of N-Aconityldaunomycin is 80445-77-8.
What is the molecular formula of N-Aconityldaunomycin?
The molecular formula of N-Aconityldaunomycin is C33H33NO15.
What is the molecular weight of N-Aconityldaunomycin?
The molecular weight of N-Aconityldaunomycin is 683.18 g/mol.
Where can I buy N-Aconityldaunomycin?
You can request a quote for N-Aconityldaunomycin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Aconityldaunomycin?
Yes, KEHONG BIO provides custom synthesis services for N-Aconityldaunomycin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.