(Q82696613)

English

(2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide

group of stereoisomers with the chemical formula C₂₆H₅₀N₆O₁₅

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

686.3334149 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₆H₅₀N₆O₁₅

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based on heuristic

inferred from SMILES

canonical SMILES

NCCC(O)C(O)=NCC1OC(OC2C(N)CC(N=C(O)C(O)CCN)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

NCC[C@H](O)C(=O)NCC1O[C@H](OC2C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](N)C3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)C(O)C(O)[C@@H]1O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C26H50N6O15/c27-3-1-10(34)23(42)31-6-12-16(37)18(39)19(40)26(44-12)46-21-8(29)5-9(32-24(43)11(35)2-4-28)22(20(21)41)47-25-17(38)14(30)15(36)13(7-33)45-25/h8-22,25-26,33-41H,1-7,27-30H2,(H,31,42)(H,32,43)/t8-,9+,10-,11-,12?,13?,14-,15+,16+,17?,18?,19?,20?,21?,22-,25+,26+/m0/s1

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InChIKey

WOGVLSCMQBHQRU-ZFLVPIEGSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID10698376

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(Q82696613)

(2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide

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Identifiers

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