Adriamycin 14-thiobenzoate
TL;DR: Adriamycin 14-thiobenzoate (CAS 101980-76-1) is a chemical compound with molecular formula C32H37NO11S and molecular weight 643.20874 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-[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] pentanethioate
Also Known As: Adriamycin 14-thiobenzoate, S-[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] pentanethioate, Pentanethioic acid, S-(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) ester, (2S-cis)-, 3-Piperidinecarboxylic acid, 4-hydroxy-1-isopentyl-, ethyl ester, benzoate (ester), hydrochloride, S-(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) pentanethioate
Technical Specifications
| Molecular Formula | C32H37NO11S |
| Molecular Weight | 643.20874 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 228.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 643.20874 Da |
| Heavy Atoms | 45 |
| Complexity | 1140.0 |
| SMILES | CCCCC(=O)SCC(=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 | MILKFEGXZHGXCC-UHFFFAOYSA-N |
Chemical Property Profile of Adriamycin 14-thiobenzoate
Property Insights of Adriamycin 14-thiobenzoate
The XLogP value of 3.2 indicates that Adriamycin 14-thiobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 228.0 Ų indicates high polarity, suggesting Adriamycin 14-thiobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Adriamycin 14-thiobenzoate has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Adriamycin 14-thiobenzoate?
The CAS number of Adriamycin 14-thiobenzoate is 101980-76-1.
What is the molecular formula of Adriamycin 14-thiobenzoate?
The molecular formula of Adriamycin 14-thiobenzoate is C32H37NO11S.
What is the molecular weight of Adriamycin 14-thiobenzoate?
The molecular weight of Adriamycin 14-thiobenzoate is 643.20874 g/mol.
Where can I buy Adriamycin 14-thiobenzoate?
You can request a quote for Adriamycin 14-thiobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Adriamycin 14-thiobenzoate?
Yes, CoreyChem provides custom synthesis services for Adriamycin 14-thiobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.