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Basic Information
CAS No.: 6873-13-8
Name: phellodendrine
Molecular Structure:
Molecular Structure of 6873-13-8 (phellodendrine)
Formula: C20H24NO4
Molecular Weight: 342.415
Synonyms: 13aa-Berbinium,2,11-dihydroxy-3,10-dimethoxy-7-methyl- (8CI);6H-Dibenzo[a,g]quinolizinium,5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-;(-)-Phellodendrine;N-Methylcoreximine;Phellodendrine;
PSA: 58.92000
LogP: 2.87390
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Chemistry

Molecular Structure of Phellodendrine chloride (CAS NO.6873-13-8):

IUPAC Name: (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol 
Empirical Formula: C20H24NO4
Molecular Weight: 342.4083
ACD/LogP: -2.19
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -2.19
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1.54
ACD/KOC (pH 7.4): 1.8
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 4
Polar Surface Area: 36.92 Å2
InChI
InChI=1/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
Smiles
c12c(CC[N@@+]3(Cc4c(C[C@@H]13)cc(c(c4)OC)O)C)cc(c(c2)O)OC

Specification

  Phellodendrine chloride , with CAS number of 6873-13-8, can be called 13aa-Berbinium,2,11-dihydroxy-3,10-dimethoxy-7-methyl- (8CI) ; 6H-Dibenzo[a,g]quinolizinium,5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)- ; (-)-Phellodendrine ; N-Methylcoreximine ; Phellodendrine .