Thalirabine
AlkaPlorer ID: AK319069
Synonym: None
IUPAC Name: (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(5S)-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]phenyl]methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-ol
Structure
SMILES: COC1=CC=C(C[C@H]2C3=CC(OC)=C(OC)C(O)=C3CC[N+]2(C)C)C=C1OC1=CC=C(C[C@H]2C3=CC4=C(OCO4)C(OC)=C3CCN2C)C=C1
InChI: InChI=1S/C40H46N2O8/c1-41-16-14-28-29(21-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)44-4)19-32-30-22-35(45-5)39(47-7)37(43)27(30)15-17-42(32,2)3/h8-13,20-22,31-32H,14-19,23H2,1-7H3/p+1/t31-,32-/m0/s1
InChIKey: QQJYBIOINVHLKO-ACHIHNKUSA-O
Source
Properties Information
Molecule Weight: 683.822
TPSA？: 88.08000000000001
MolLogP？: 6.635600000000007
Number of H-Donors: 1
Number of H-Acceptors: 9
RingCount: 7
Activities Information
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