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D9Y

Summary
Name:1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
Formula:C18 H31 N3 O4
Formal charge:0
Formula weight:353.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (non-preferred name)
OpenEye OEToolkits2.0.61-cyclohexyl-3-[(1~{S},2~{S},3~{S},4~{R},5~{R})-3-oxidanyl-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2)O4
InChIInChI1.03InChI=1S/C18H31N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h12-17,22H,1-11H2,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1
InChIKeyInChI1.03NLUHIVDPQQPQPD-OVYGPGRDSA-N
SMILES_CANONICALCACTVS3.385O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4
SMILESCACTVS3.385O[CH]1[CH](NC(=O)NC2CCCCC2)[CH]3CO[CH](O3)[CH]1N4CCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6C1CCC(CC1)NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCCCC4
SMILESOpenEye OEToolkits2.0.6C1CCC(CC1)NC(=O)NC2C3COC(O3)C(C2O)N4CCCCC4

222415

数据于2024-07-10公开中

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