Thalifabine

(5S)-5-[[4-[[(6aS)-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-8-yl]oxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

Also Known As: Thalifabine|(+)-Thalifabine|( )-Thalifabine|J2.465.664K|(6aS)-1,2,3,9,10-Pentamethoxy-6-methyl-8-(4-{[(5S)-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|(6aS)-5,6,6a,7-Tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-[4-[[(5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinoline-5-yl]methyl]phenoxy]-4H-dibenzo[de,g]quinoline|(9S)-4,5,14,15,16-pentamethoxy-10-methyl-6-(4-{[(5S)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene|1,2,3,9,10-Pentamethoxy-6-methyl-8-{4-[(6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-(((5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenoxy)-, (6aS)-|4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-((5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)methyl)phenoxy)-, (S-(R*,R*))-

Molecular Formula	C40H44N2O8
Molecular Weight	680.30975 g/mol
LogP	6.5
Topological Polar Surface Area	80.3 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	10
Rotatable Bonds	9
Exact Mass	680.30975
Monoisotopic Mass	680.30975
Heavy Atoms	50
Complexity	1120.0

Chemical Identifiers

CAS Number	88313-34-2
SMILES	CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC8=C(C=C7CCN6C)OCO8
InChIKey	SMXTYFAIBBXFQO-KYJUHHDHSA-N