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BM4

Summary
Name:3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol
Formula:C37 H58 N2 O2
Formal charge:0
Formula weight:562.869 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol
OpenEye OEToolkits1.6.13-[(1R,3S)-3-ethyl-1-[9-[(1S,3R)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl]azepan-3-yl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Oc1cccc(c1)C2(CC)CCCCN(C2)CCCCCCCCCN4CCCCC(c3cccc(O)c3)(CC)C4
SMILES_CANONICALCACTVS3.352CC[C@]1(CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
SMILESCACTVS3.352CC[C]1(CCCCN(CCCCCCCCCN2CCCC[C](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
SMILES_CANONICALOpenEye OEToolkits1.6.1CC[C@]1(CCCC[N@](C1)CCCCCCCCC[N@]2CCCC[C@](C2)(CC)c3cccc(c3)O)c4cccc(c4)O
SMILESOpenEye OEToolkits1.6.1CCC1(CCCCN(C1)CCCCCCCCCN2CCCCC(C2)(CC)c3cccc(c3)O)c4cccc(c4)O
InChIInChI1.03InChI=1S/C37H58N2O2/c1-3-36(32-18-16-20-34(40)28-32)22-10-14-26-38(30-36)24-12-8-6-5-7-9-13-25-39-27-15-11-23-37(4-2,31-39)33-19-17-21-35(41)29-33/h16-21,28-29,40-41H,3-15,22-27,30-31H2,1-2H3/t36-,37+
InChIKeyInChI1.03ZZKZUUMHRSWLQQ-JXLNJXQWSA-N

222415

건을2024-07-10부터공개중

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