(Q82893202)

English

4-[4-({[(3,4-Dichlorophenyl)methyl]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

573.27764966 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₅Cl₂NO₃

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based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC(C3(C)CCC(O)C(C)(C)C3CO)C(C)(CNCc3ccc(Cl)c(Cl)c3)C1=CCC2c1ccoc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1(CNCc2ccc(Cl)c(Cl)c2)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/C33H45Cl2NO3/c1-30(2)28(18-37)32(4,14-11-29(30)38)27-10-13-31(3)23(22-12-15-39-19-22)7-9-26(31)33(27,5)20-36-17-21-6-8-24(34)25(35)16-21/h6,8-9,12,15-16,19,23,27-29,36-38H,7,10-11,13-14,17-18,20H2,1-5H3/t23-,27?,28-,29+,31-,32+,33?/m0/s1

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InChIKey

IAHXZPAPOSCSSF-QXMOBTKUSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301349385

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(Q82893202)

4-[4-({[(3,4-Dichlorophenyl)methyl]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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