(Q82935707)

English

1-{[3-Ethenyl-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

chemical compound

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

574.2162599079999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₄N₂O₁₁

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based on heuristic

inferred from SMILES

canonical SMILES

C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C[C@@H]1C(C[C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14?,18+,19-,20-,22-,23+,24-,27+,28+/m1/s1

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InChIKey

LHKZIVMTXZLOTP-ZCCQUAMYSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID801383893

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(Q82935707)

1-{[3-Ethenyl-2-(hexopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

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