(Q105036556)

English

(6aR,9S)-N-[(1S,2S,4R,7S)-2-methoxy-7-(2-methylpropyl)-5,8-dioxo-4-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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

N-[4-isopropyl-2-methoxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

1 reference

based on heuristic

inferred from SMILES

(4R)-N-[(1S,4R)-4-isopropyl-2-methoxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

1 reference

based on heuristic

inferred from SMILES

mass

589.326419476 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

alpha-Ergocryptine methyl ether

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₃N₅O₅

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canonical SMILES

COC12OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N1C(CC(C)C)C(=O)N1CCCC12

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isomeric SMILES

CO[C@@]12O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N1[C@@H](CC(C)C)C(=O)N1CCC[C@H]12

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found in taxon

Claviceps purpurea

1 reference

stated in

Two Unusual Ergopeptines Produced by a Saprophytic Culture of Claviceps purpurea

Identifiers

InChI

InChI=1S/C33H43N5O5/c1-18(2)13-26-30(40)37-12-8-11-27(37)33(42-6)38(26)31(41)32(43-33,19(3)4)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,14,16,18-19,21,25-27,34H,8,11-13,15,17H2,1-6H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1

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InChIKey

IBKONBFVCDMGDA-BRMNWJGKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IBKONBFVCDMGDA-BRMNWJGKSA-N

(Q105036556)

(6aR,9S)-N-[(1S,2S,4R,7S)-2-methoxy-7-(2-methylpropyl)-5,8-dioxo-4-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

Statements

Identifiers

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