(Q82930475)

English

N-[2-Ethyl-10b-hydroxy-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from InChIKey

mass

547.279469284 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

Ergonine

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₃₇N₅O₅

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canonical SMILES

CCC1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(C(C)C)N2C1=O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)C)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C

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Identifiers

InChI

InChI=1S/C30H37N5O5/c1-5-29(28(38)35-25(16(2)3)27(37)34-11-7-10-23(34)30(35,39)40-29)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,25-,29-,30+/m1/s1

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InChIKey

XWTYUTWHTOOWSS-FPNLSDLLSA-N

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0 references

1 reference

matched by identifier from

InChIKey

XWTYUTWHTOOWSS-FPNLSDLLSA-N

1 reference

1 reference

matched by identifier from

InChIKey

XWTYUTWHTOOWSS-FPNLSDLLSA-N

DSSTOX compound identifier

DTXCID501380088

0 references

(Q82930475)

N-[2-Ethyl-10b-hydroxy-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

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