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P4V

Summary
Name:rotundine
Formula:C21 H25 N O4
Formal charge:0
Formula weight:355.428 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(7R,13aR)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline
OpenEye OEToolkits2.0.7(13~{a}~{R})-2,3,9,10-tetramethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinoline

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
InChIInChI1.03InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
InChIKeyInChI1.03AEQDJSLRWYMAQI-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN3Cc4c(C[C@@H]3c2cc1OC)ccc(OC)c4OC
SMILESCACTVS3.385COc1cc2CCN3Cc4c(C[CH]3c2cc1OC)ccc(OC)c4OC
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@H]3C2)OC)OC
SMILESOpenEye OEToolkits2.0.7COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)OC)OC

226262

PDB entries from 2024-10-16

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