(Q82990996)

English

N-[1-({1-[6-({[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)amino](sulfanyl)methylidene}amino)hexyl]prolyl}imino)-1-hydroxy-3-(4H-imidazol-4-yl)propan-2-yl]-5-hydroxy-3,4-dihydro-2H -pyrrole-2-carboximidic acid

group of stereoisomers with the chemical formula C₄₃H₄₆N₈O₉S

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

850.3108460520001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₃H₄₆N₈O₉S

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based on heuristic

inferred from SMILES

canonical SMILES

O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(S)=NCCCCCCN3CCCC3C(=O)N=C(O)C(CC3C=NC=N3)N=C(O)C3CCC(O)=N3)cc21

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

O=C1CC[C@@H](C(=O)N[C@@H](CC2C=NC=N2)C(=O)NC(=O)[C@@H]2CCCN2CCCCCCN=C(S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)N1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C43H46N8O9S/c52-26-8-11-30-35(20-26)59-36-21-27(53)9-12-31(36)43(30)29-10-7-24(18-28(29)41(58)60-43)47-42(61)45-15-3-1-2-4-16-51-17-5-6-34(51)40(57)50-39(56)33(19-25-22-44-23-46-25)49-38(55)32-13-14-37(54)48-32/h7-12,18,20-23,25,32-34,52-53H,1-6,13-17,19H2,(H,48,54)(H,49,55)(H2,45,47,61)(H,50,56,57)/t25?,32-,33-,34-/m0/s1

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InChIKey

OGUJVFXDNYVNBA-ZOLPRCKCSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID801425409

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(Q82990996)

N-[1-({1-[6-({[(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)amino](sulfanyl)methylidene}amino)hexyl]prolyl}imino)-1-hydroxy-3-(4H-imidazol-4-yl)propan-2-yl]-5-hydroxy-3,4-dihydro-2H -pyrrole-2-carboximidic acid

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