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MOI

Summary
Name:(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL
Synonyms:MORPHINE
(5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL; MORPHIUM; MORPHIA; DOLCONTIN; DUROMORPH; MORPHINA; NEPENTHE
Formula:C17 H19 N O3
Formal charge:0
Formula weight:285.338 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(5alpha,6beta)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
SMILES_CANONICALCACTVS3.341CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
SMILESCACTVS3.341CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
SMILESOpenEye OEToolkits1.5.0CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
InChIInChI1.03InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
InChIKeyInChI1.03BQJCRHHNABKAKU-KBQPJGBKSA-N

218500

PDB entries from 2024-04-17

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