(Q82893199)

English

4-[4-({[2-(4-Chlorophenyl)ethyl]amino}methyl)-1-(furan-3-yl)-4,7a-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol

chemical compound

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

553.332272076 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₈ClNO₃

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based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC(C3(C)CCC(O)C(C)(C)C3CO)C(C)(CNCCc3ccc(Cl)cc3)C1=CCC2c1ccoc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1(CNCCc2ccc(Cl)cc2)C2=CC[C@@H](c3ccoc3)[C@]2(C)CCC1[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CO

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C34H48ClNO3/c1-31(2)29(20-37)33(4,17-13-30(31)38)28-12-16-32(3)26(24-15-19-39-21-24)10-11-27(32)34(28,5)22-36-18-14-23-6-8-25(35)9-7-23/h6-9,11,15,19,21,26,28-30,36-38H,10,12-14,16-18,20,22H2,1-5H3/t26-,28?,29-,30+,32-,33+,34?/m0/s1

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InChIKey

DOTYEPVQEYCNKY-ZNFYBZHWSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID901349383

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(Q82893199)

4-[4-({[2-(4-Chlorophenyl)ethyl]amino}methyl)-1-(furan-3-yl)-4,7a-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol

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