S,S-Bis(daunorubicin-14-yl)hexane-1,2-dithiol
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[6-[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]sulfanylhexylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Also Known As: S,S-Bis(daunorubicin-14-yl)hexane-1,2-dithiol|5,12-Naphthacenedione, 8,8'-(1,6-hexanediylbis(thio(1-oxo-2,1-ethanediyl)))bis(10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-(8alpha,8(8'S*,10'S*),10alpha))-|7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[6-[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]sulfanylhexylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
| Molecular Formula | C60H68N2O20S2 |
|---|---|
| Molecular Weight | 1200.3807 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 422.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 19 |
| Exact Mass | 1200.3807 |
| Monoisotopic Mass | 1200.3807 |
| Heavy Atoms | 84 |
| Complexity | 2250.0 |
Chemical Identifiers
| CAS Number | 83291-75-2 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CSCCCCCCSCC(=O)C6(CC(C7=C(C6)C(=C8C(=C7O)C(=O)C9=C(C8=O)C=CC=C9OC)O)OC1CC(C(C(O1)C)O)N)O)O)N)O |
| InChIKey | ZNQVCMFUKPTRCH-UHFFFAOYSA-N |
Product Overview
S,S-Bis(daunorubicin-14-yl)hexane-1,2-dithiol (CAS 83291-75-2), with molecular formula C60H68N2O20S2 and molecular weight 1200.3807 g/mol. IUPAC: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[6-[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]sulfanylhexylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.