(Q82935671)

English

19-Amino-13-(butan-2-yl)-6,9,12,15,18-pentahydroxy-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene -4-carboxylic acid

chemical compound

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

740.262181608 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₄N₈O₁₀S₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC(C)C1N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(N)CSSCC(C(=O)O)N=C(O)C(CC(=N)O)N=C(O)C(CCC(=N)O)N=C1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C30H44N8O10S2/c1-3-14(2)24-29(46)34-18(8-9-22(32)40)26(43)36-20(11-23(33)41)27(44)37-21(30(47)48)13-50-49-12-17(31)25(42)35-19(28(45)38-24)10-15-4-6-16(39)7-5-15/h4-7,14,17-21,24,39H,3,8-13,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,46)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)/t14-,17-,18-,19-,20-,21-,24?/m0/s1

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InChIKey

ITRWUGOBSKHPTA-LYZHYIKWSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID401383865

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(Q82935671)

19-Amino-13-(butan-2-yl)-6,9,12,15,18-pentahydroxy-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene -4-carboxylic acid

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