(Q104944960)

English

[(1S,2R,4S,6R,9E,11S,12S)-12-(benzoyloxymethyl)-4,9-dimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[12-(Benzoyloxymethyl)-4,9-dimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

650.299201684 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₄₂N₂O₇

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canonical SMILES

O=C(OCC12CCC(=C(C)C)C2C(OC(=O)C=3C=NC=CC3)CC4(OC4CCC(=CC1OC(=O)C=5C=NC=CC5)C)C)C=6C=CC=CC6

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isomeric SMILES

CC(C)=C1CC[C@]2(COC(=O)c3ccccc3)[C@@H](OC(=O)c3cccnc3)/C=C(\C)CC[C@H]3O[C@@]3(C)C[C@@H](OC(=O)c3cccnc3)[C@@H]12

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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/C39H42N2O7/c1-25(2)30-16-17-39(24-45-35(42)27-10-6-5-7-11-27)33(47-37(44)29-13-9-19-41-23-29)20-26(3)14-15-32-38(4,48-32)21-31(34(30)39)46-36(43)28-12-8-18-40-22-28/h5-13,18-20,22-23,31-34H,14-17,21,24H2,1-4H3/b26-20+/t31-,32-,33+,34-,38+,39+/m1/s1

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InChIKey

BRPXPVJDVKIHQK-QULUPSGWSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BRPXPVJDVKIHQK-QULUPSGWSA-N

1 reference

(Q104944960)

[(1S,2R,4S,6R,9E,11S,12S)-12-(benzoyloxymethyl)-4,9-dimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate

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