(Q82876352)

English

24-Amino-2,5-dibenzyl-11-(butan-2-yl)-14-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,20-heptaazacyclopentacosa-3,6,9,12,15,20,25-heptaene-3,6,9,12,15,21,25-heptol

group of stereoisomers with the chemical formula C₃₉H₅₆N₈O₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

780.399267132 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₆N₈O₇S

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based on heuristic

inferred from SMILES

canonical SMILES

CCC(C)C1N=C(O)CN=C(O)C(Cc2ccccc2)N=C(O)C(Cc2ccccc2)N=C(O)C(N)CCC(O)=NCCCN=C(O)C(CCSC)N=C1O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCC(=O)NCCCNC(=O)[C@H](CCSC)NC1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C39H56N8O7S/c1-4-25(2)34-39(54)44-29(18-21-55-3)36(51)42-20-11-19-41-32(48)17-16-28(40)35(50)45-31(23-27-14-9-6-10-15-27)38(53)46-30(22-26-12-7-5-8-13-26)37(52)43-24-33(49)47-34/h5-10,12-15,25,28-31,34H,4,11,16-24,40H2,1-3H3,(H,41,48)(H,42,51)(H,43,52)(H,44,54)(H,45,50)(H,46,53)(H,47,49)/t25?,28-,29-,30-,31-,34-/m0/s1

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InChIKey

GEQVOAMRMGKWAX-ZJFASKHXSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID601336460

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(Q82876352)

24-Amino-2,5-dibenzyl-11-(butan-2-yl)-14-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,20-heptaazacyclopentacosa-3,6,9,12,15,20,25-heptaene-3,6,9,12,15,21,25-heptol

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