(Q82951345)

English

4-Methylbenzene-1-sulfonic acid--11-benzyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo[a]azulene (1/1)

group of stereoisomers with the chemical formula C₂₈H₃₁NO₃S

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Statements

group of stereoisomers

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chemical compound

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461.202464852 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₁NO₃S

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based on heuristic

inferred from SMILES

canonical SMILES

Cc1ccc(S(=O)(=O)O)cc1.c1ccc(CN2C3CCC2C2Cc4ccccc4C2C3)cc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

Cc1ccc(S(=O)(=O)O)cc1.c1ccc(CN2C3CCC2[C@H]2Cc4ccccc4[C@H]2C3)cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI=1S/C21H23N.C7H8O3S/c1-2-6-15(7-3-1)14-22-17-10-11-21(22)20-12-16-8-4-5-9-18(16)19(20)13-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,17,19-21H,10-14H2;2-5H,1H3,(H,8,9,10)/t17?,19-,20+,21?;/m1./s1

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HJFVHGATLHKQHB-RTOWUWACSA-N

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CAS Registry Number

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DSSTox substance ID

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DSSTOX compound identifier

DTXCID401396103

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