(Q105343032)

English

(9S)-N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

group of stereoisomers with the chemical formula C₃₁H₄₁N₅O₅

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Statements

instance of

group of stereoisomers

0 references

subclass of

biogenic 2,5-diketopiperazine

1 reference

inferred from

biogenic 2,5-diketopiperazine

mass

563.310769412 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₁N₅O₅

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canonical SMILES

CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6c5C(CN6)CC4N(C)C3)(C(C)C)C(=O)N12

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isomeric SMILES

CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)[C@H]3C=C4c5cccc6c5C(CN6)CC4N(C)C3)(C(C)C)C(=O)N12

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found in taxon

Claviceps purpurea

1 reference

stated in

Separation of ergot alkaloids and their epimers and determination in sclerotia by capillary electrophoresis

Identifiers

InChI

InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,16-19,23-24,26,32,40H,7,10-11,13-15H2,1-5H3,(H,33,37)/t18?,19-,23?,24?,26?,30?,31?/m0/s1

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InChIKey

XVONYJCXGKLAJK-LLNLXBAJSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

XVONYJCXGKLAJK-LLNLXBAJSA-N

1 reference

(Q105343032)

(9S)-N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Statements

Identifiers

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