(Q105368964)

English

(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-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

beta-ergocryptine (incomplete stereochemistry)

1 reference

based on heuristic

inferred from SMILES

mass

575.310769412 dalton

1 reference

2 references

inferred from InChIKey

1 reference

1 reference

C₃₂H₄₁N₅O₅

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canonical SMILES

CCC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12

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isomeric SMILES

CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12

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found in taxon

Claviceps purpurea

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stated in

Two Unusual Ergopeptines Produced by a Saprophytic Culture of Claviceps purpurea

Identifiers

InChI

InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20-,24-,25+,27+,31-,32+/m1/s1

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InChIKey

YYWXOXLDOMRDHW-XUXDENHJSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105368964)

(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-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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