(Q82910678)

English

15-Ethyl-2,5,8,11,13,16-hexahydroxy-10-(2-methylpropyl)-4,18-bis[(naphthalen-1-yl)methyl]-7-(propan-2-yl)-3,6,9,14,17-pentaazanonadeca-2,5,8,13,16-pentaen-19-imidic acid

group of stereoisomers with the chemical formula C₄₅H₅₈N₆O₇

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

794.436698196 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₅H₅₈N₆O₇

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based on heuristic

inferred from SMILES

canonical SMILES

CCC(N=C(O)CC(O)C(CC(C)C)N=C(O)C(N=C(O)C(Cc1cccc2ccccc12)N=C(C)O)C(C)C)C(O)=NC(Cc1cccc2ccccc12)C(=N)O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCC(NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35?,36-,37-,38-,39-,41-/m0/s1

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InChIKey

ACPDNLLISIAERE-GFFZWOAJSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID801363372

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(Q82910678)

15-Ethyl-2,5,8,11,13,16-hexahydroxy-10-(2-methylpropyl)-4,18-bis[(naphthalen-1-yl)methyl]-7-(propan-2-yl)-3,6,9,14,17-pentaazanonadeca-2,5,8,13,16-pentaen-19-imidic acid

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