(Q82548931)

English

(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranoside--hydrogen chloride (1/1)

group of stereoisomers with the chemical formula C₃₃H₄₀ClNO₁₃

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

693.2188180199998 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₀ClNO₁₃

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based on heuristic

inferred from SMILES

canonical SMILES

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(OC2CC(O)C(O)C(C)O2)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(C)=O)C[C@@H]3OC1CC(N)C(OC2CC(O)C(O)C(C)O2)C(C)O1.Cl

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C33H39NO13.ClH/c1-12-27(37)18(36)9-22(44-12)47-32-13(2)45-21(8-17(32)34)46-20-11-33(42,14(3)35)10-16-24(20)31(41)26-25(29(16)39)28(38)15-6-5-7-19(43-4)23(15)30(26)40;/h5-7,12-13,17-18,20-22,27,32,36-37,39,41-42H,8-11,34H2,1-4H3;1H/t12?,13?,17?,18?,20-,21?,22?,27?,32?,33-;/m0./s1

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InChIKey

FRKVJQFGSYJKRW-FSSVXHTKSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID60589826

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NSC number

286634

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(Q82548931)

(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranoside--hydrogen chloride (1/1)

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Identifiers

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