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ION

Summary
Name:ARISTOLOCHENE
Synonyms:6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE
Formula:C15 H24
Formal charge:0
Formula weight:204.351 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
OpenEye OEToolkits1.5.0(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04C2=C1CCCC(C)C1(CC(\C(=C)C)C2)C
SMILES_CANONICALCACTVS3.341C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C
SMILESCACTVS3.341C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C
SMILESOpenEye OEToolkits1.5.0CC1CCCC2=CCC(CC12C)C(=C)C
InChIInChI1.03InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
InChIKeyInChI1.03YONHOSLUBQJXPR-KCQAQPDRSA-N

217705

PDB entries from 2024-03-27

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