(Q82548803)

English

S-(2-{(2S,4S)-4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl) ethanethioate--hydrogen chloride (1/1)

group of stereoisomers with the chemical formula C₂₉H₃₂ClNO₁₁S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

637.1384595239999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₂ClNO₁₁S

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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)CSC(C)=O)CC3OC1CC(N)C(O)C(C)O1.Cl

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)CSC(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H31NO11S.ClH/c1-11-24(33)15(30)7-19(40-11)41-17-9-29(38,18(32)10-42-12(2)31)8-14-21(17)28(37)23-22(26(14)35)25(34)13-5-4-6-16(39-3)20(13)27(23)36;/h4-6,11,15,17,19,24,33,35,37-38H,7-10,30H2,1-3H3;1H/t11?,15?,17-,19?,24?,29-;/m0./s1

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InChIKey

NGGLOHBJOJNRCI-MWPQBZOQSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID10589730

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NSC number

263463

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(Q82548803)

S-(2-{(2S,4S)-4-[(3-Amino-2,3,6-trideoxyhexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl) ethanethioate--hydrogen chloride (1/1)

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Identifiers

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