(Q82995466)

English

6-Oxo-6-{2-oxo-2-[2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethoxy}hexanoic acid

group of stereoisomers with the chemical formula C₃₅H₃₆F₃NO₁₅

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

767.2037041119999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₅H₃₆F₃NO₁₅

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based on heuristic

inferred from SMILES

canonical SMILES

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CCCCC(=O)O)CC3OC1CC(N=C(O)C(F)(F)F)C(O)C(C)O1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C35H36F3NO15/c1-14-28(44)17(39-33(49)35(36,37)38)10-23(53-14)54-19-12-34(50,20(40)13-52-22(43)9-4-3-8-21(41)42)11-16-25(19)32(48)27-26(30(16)46)29(45)15-6-5-7-18(51-2)24(15)31(27)47/h5-7,14,17,19,23,28,44,46,48,50H,3-4,8-13H2,1-2H3,(H,39,49)(H,41,42)/t14?,17?,19-,23?,28?,34-/m0/s1

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InChIKey

WWEOUUXDYBGPLE-QLWLHGAPSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301428472

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NSC number

336379

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(Q82995466)

6-Oxo-6-{2-oxo-2-[2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethoxy}hexanoic acid

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