(Q104922505)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

649.303952716 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₄₃NO₇

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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=CC=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)c3ccccc3)/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/C40H43NO7/c1-26(2)31-19-20-40(25-45-36(42)28-12-7-5-8-13-28)34(47-37(43)29-14-9-6-10-15-29)22-27(3)17-18-33-39(4,48-33)23-32(35(31)40)46-38(44)30-16-11-21-41-24-30/h5-16,21-22,24,32-35H,17-20,23,25H2,1-4H3/b27-22+/t32-,33-,34+,35-,39+,40+/m1/s1

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InChIKey

BAWZCXWHQRYCJR-DURPJSJGSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BAWZCXWHQRYCJR-DURPJSJGSA-N

1 reference

(Q104922505)

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

Statements

Identifiers

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