(Q76422916)

English

9-[(1S,2R,3S,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane

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Statements

type of chemical entity

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chemical compound

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378.30939626800006 dalton

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based on heuristic

inferred from isomeric SMILES

stereoisomer of

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based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₉BO

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canonical SMILES

CC1(C)C2CC(B3C4CCCC3CCC4)C(CCOCc3ccccc3)C1C2

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

B1(C2CCCC1CCC2)[C@H]3C[C@H]4C[C@@H]([C@@H]3CCOCC5=CC=CC=C5)C4(C)C

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Identifiers

InChI=1S/C26H39BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25H,6-7,10-18H2,1-2H3/t20-,21?,22?,23+,24+,25+/m1/s1

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OTFFBHKQLFFQNX-TUDJXYBHSA-N

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CAS Registry Number

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UniChem compound ID

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DSSTox substance ID

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Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

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