14-(Carbethoxymethyl)-14-thiaadriamycin

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	645.188 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
Monoisotopic 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