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X8M

Summary
Name:IPRATROPIUM
Synonyms:(3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
Formula:C20 H30 N O3
Formal charge:1
Formula weight:332.457 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3-endo,8-anti)-3-{[(2R)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane
OpenEye OEToolkits1.6.1[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenyl-propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO
SMILES_CANONICALCACTVS3.352CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3
SMILESCACTVS3.352CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.6.1CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C
SMILESOpenEye OEToolkits1.6.1CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
InChIInChI1.03InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1
InChIKeyInChI1.03OEXHQOGQTVQTAT-KKKDIUQISA-N

222415

數據於2024-07-10公開中

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