(Q82547334)

English

(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-acetamido-2,3,6-trideoxyhexopyranoside--propan-2-ol (1/1)

group of stereoisomers with the chemical formula C₃₂H₃₉NO₁₂

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

629.247225688 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₂H₃₉NO₁₂

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based on heuristic

inferred from SMILES

canonical SMILES

CC(C)O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N=C(C)O)C(O)C(C)O1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N=C(C)O)C(O)C(C)O1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H31NO11.C3H8O/c1-11-24(33)16(30-13(3)32)8-19(40-11)41-18-10-29(38,12(2)31)9-15-21(18)28(37)23-22(26(15)35)25(34)14-6-5-7-17(39-4)20(14)27(23)36;1-3(2)4/h5-7,11,16,18-19,24,33,35,37-38H,8-10H2,1-4H3,(H,30,32);3-4H,1-2H3/t11?,16?,18-,19?,24?,29-;/m0./s1

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InChIKey

ZERGKINZSGDLQI-ASWQGMOVSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID00588737

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NSC number

118714

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(Q82547334)

(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-acetamido-2,3,6-trideoxyhexopyranoside--propan-2-ol (1/1)

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