(Q83002135)

English

N-(6-Amino-1-{[6-(4-aminobutyl)-2,5,8,11-tetrahydroxy-9-(1-hydroxyethyl)-3-(2-methylpropyl)-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]imino}-1-hydroxyhexan-2-yl)-3,7-dimethyloctanimidic ac id--hydrogen chloride (1/2)

group of stereoisomers with the chemical formula C₃₈H₇₄Cl₂N₈O₇

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

824.505752068 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₈H₇₄Cl₂N₈O₇

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based on heuristic

inferred from SMILES

canonical SMILES

CC(C)CCCC(C)CC(O)=NC(CCCCN)C(O)=NC1CCCCN=C(O)C(CC(C)C)N=C(O)C(CCCCN)N=C(O)C(C(C)O)N=C1O.Cl.Cl

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)CCCC(C)CC(O)=N[C@@H](CCCCN)C(O)=N[C@H]1CCCCN=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CCCCN)N=C(O)[C@H]([C@@H](C)O)N=C1O.Cl.Cl

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C38H72N8O7.2ClH/c1-24(2)14-13-15-26(5)23-32(48)42-28(16-7-10-19-39)35(50)43-30-18-9-12-21-41-34(49)31(22-25(3)4)45-36(51)29(17-8-11-20-40)44-38(53)33(27(6)47)46-37(30)52;;/h24-31,33,47H,7-23,39-40H2,1-6H3,(H,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52);2*1H/t26?,27-,28+,29+,30+,31-,33+;;/m1../s1

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InChIKey

WVTAGOQWDAQDFI-JXXQEVIWSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID501433281

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(Q83002135)

N-(6-Amino-1-{[6-(4-aminobutyl)-2,5,8,11-tetrahydroxy-9-(1-hydroxyethyl)-3-(2-methylpropyl)-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]imino}-1-hydroxyhexan-2-yl)-3,7-dimethyloctanimidic ac id--hydrogen chloride (1/2)

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