(Q104993475)

English

[(1R,2R,4S,6R,9E,11S,12S)-12-(benzoyloxymethyl)-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-2-yl] pyridine-3-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[12-(Benzoyloxymethyl)-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-2-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

682.289030924 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₄₂N₂O₉

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canonical SMILES

O=C(OCC12CC=C(C2C(OC(=O)C=3C=NC=CC3)CC4(OC4CCC(=CC1OC(=O)C=5C=NC=CC5)C)C)C(OO)(C)C)C=6C=CC=CC6

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isomeric SMILES

C/C1=C\[C@H](OC(=O)c2cccnc2)[C@@]2(COC(=O)c3ccccc3)CC=C(C(C)(C)OO)[C@@H]2[C@H](OC(=O)c2cccnc2)C[C@]2(C)O[C@@H]2CC1

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found in taxon

Nigella sativa

1 reference

stated in

Novel dolabellane-type diterpene alkaloids with lipid metabolism promoting activities from the seeds of Nigella sativa

Identifiers

InChI

InChI=1S/C39H42N2O9/c1-25-14-15-31-38(4,49-31)21-30(47-35(43)27-12-8-18-40-22-27)33-29(37(2,3)50-45)16-17-39(33,24-46-34(42)26-10-6-5-7-11-26)32(20-25)48-36(44)28-13-9-19-41-23-28/h5-13,16,18-20,22-23,30-33,45H,14-15,17,21,24H2,1-4H3/b25-20+/t30-,31-,32+,33-,38+,39+/m1/s1

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InChIKey

FDAHWIIHUAQTGL-DQYOSEIYSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q104993475)

[(1R,2R,4S,6R,9E,11S,12S)-12-(benzoyloxymethyl)-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-2-yl] pyridine-3-carboxylate

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