14-(Carbethoxymethyl)-14-thiaadriamycin
TL;DR: 14-(Carbethoxymethyl)-14-thiaadriamycin (CAS 83291-68-3) is a chemical compound with molecular formula C31H35NO12S and molecular weight 645.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanylacetate
Also Known As: 14-(Carbethoxymethyl)-14-thiaadriamycin, Acetic acid, ((2-((4-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)-2-oxoethyl)thio)-,ethyl ester, (2S-cis)-, Ethyl [(2-{4-[(3-amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl)sulfanyl]acetate, ethyl 2-[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanylacetate
| Molecular Formula | C31H35NO12S |
|---|---|
| Molecular Weight | 645.19 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 237.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 645.188 |
| Heavy Atoms | 45 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 83291-68-3 |
|---|---|
| SMILES | CCOC(=O)CSCC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N)O |
| InChIKey | WYRVMKIPPWWNDL-UHFFFAOYSA-N |
Product Overview
14-(Carbethoxymethyl)-14-thiaadriamycin (CAS 83291-68-3), with molecular formula C31H35NO12S and molecular weight 645.19 g/mol. IUPAC: ethyl 2-[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanylacetate.
Chemical Property Profile of 14-(Carbethoxymethyl)-14-thiaadriamycin
Property Insights of 14-(Carbethoxymethyl)-14-thiaadriamycin
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 14-(Carbethoxymethyl)-14-thiaadriamycin. The TPSA of 237.0 Ų indicates high polarity, suggesting 14-(Carbethoxymethyl)-14-thiaadriamycin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 14-(Carbethoxymethyl)-14-thiaadriamycin has 5 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 14-(Carbethoxymethyl)-14-thiaadriamycin?
The CAS number of 14-(Carbethoxymethyl)-14-thiaadriamycin is 83291-68-3.
What is the molecular formula of 14-(Carbethoxymethyl)-14-thiaadriamycin?
The molecular formula of 14-(Carbethoxymethyl)-14-thiaadriamycin is C31H35NO12S.
What is the molecular weight of 14-(Carbethoxymethyl)-14-thiaadriamycin?
The molecular weight of 14-(Carbethoxymethyl)-14-thiaadriamycin is 645.19 g/mol.
Where can I buy 14-(Carbethoxymethyl)-14-thiaadriamycin?
You can request a quote for 14-(Carbethoxymethyl)-14-thiaadriamycin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 14-(Carbethoxymethyl)-14-thiaadriamycin?
Yes, KEHONG BIO provides custom synthesis services for 14-(Carbethoxymethyl)-14-thiaadriamycin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.