S,S-Bis(daunorubicin-14-yl)nonane-1,2-dithiol

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[9-[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]sulfanylnonylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

Also Known As: S,S-Bis(daunorubicin-14-yl)nonane-1,2-dithiol|5,12-Naphthacenedione, 8,8'-(1,9-nonanediylbis(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-[9-[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]sulfanylnonylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

Molecular Formula	C63H74N2O20S2
Molecular Weight	1242.4276 g/mol
LogP	6.9
Topological Polar Surface Area	422.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	24
Rotatable Bonds	22
Exact Mass	1242.4276
Monoisotopic Mass	1242.4276
Heavy Atoms	87
Complexity	2300.0

Chemical Identifiers

CAS Number	83291-76-3
SMILES	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CSCCCCCCCCCSCC(=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	FHDHTZAYGWCELF-UHFFFAOYSA-N