(Q82881903)

English

3,6-Di(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone

group of stereoisomers with the chemical formula C₃₁H₅₃N₅O₇

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

607.394499036 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₁H₅₃N₅O₇

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canonical SMILES

O=C1OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)NCC1)C)C(C)CC)C(C)CC)CC(C)C

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isomeric SMILES

CC[C@H](C)C1C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)O[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C

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Identifiers

InChI

InChI=1S/C31H53N5O7/c1-10-19(5)25-30(41)35(9)26(20(6)11-2)31(42)34(8)21(7)27(38)32-15-14-24(37)43-23(17-18(3)4)29(40)36-16-12-13-22(36)28(39)33-25/h18-23,25-26H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t19-,20-,21-,22-,23+,25-,26?/m0/s1

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InChIKey

WWALEZSSEHJILM-GNUKRQLOSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID701340759

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(Q82881903)

3,6-Di(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone

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