(Q82905993)

English

2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--(3a-methyl-1,2,3,3a,8,8a-hexahydroindeno[2,1-b]pyrrol-5-yl)octan-2-ylcarbamic acid (1/1)

group of stereoisomers with the chemical formula C₄₁H₅₀N₂O₁₀

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

730.3465458000001 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₅₀N₂O₁₀

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCC(C)N(C(=O)O)c1ccc2c(c1)C1(C)CCNC1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCCCC(C)N(C(=O)O)c1ccc2c(c1)[C@]1(C)CCN[C@@H]1C2.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C21H32N2O2.C20H18O8/c1-4-5-6-7-8-15(2)23(20(24)25)17-10-9-16-13-19-21(3,11-12-22-19)18(16)14-17;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h9-10,14-15,19,22H,4-8,11-13H2,1-3H3,(H,24,25);3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15?,19-,21+;15-,16-/m11/s1

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InChIKey

OXFJZRMJXVHREO-HNZGECOPSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID501359306

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(Q82905993)

2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--(3a-methyl-1,2,3,3a,8,8a-hexahydroindeno[2,1-b]pyrrol-5-yl)octan-2-ylcarbamic acid (1/1)

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