(Q104990632)

English

(1S,3R,5S,7S,8R)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1-(3-methylbut-2-enyl)adamantane-2,4,9-trione

chemical compound

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instance of

type of chemical entity

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1 reference

5-Benzoyl-3-(3,7-dimethylocta-2,6-dienyl)-8-(3,3-dimethyloxiran-2-yl)-6,6-dimethyl-1-(3-methylbut-2-enyl)adamantane-2,4,9-trione

1 reference

based on heuristic

inferred from SMILES

mass

584.350174636 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₄₈O₅

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canonical SMILES

O=C(C=1C=CC=CC1)C23C(=O)C4(C(=O)C(C2=O)(CC=C(C)C)C(C5OC5(C)C)C(C4)C3(C)C)CC=C(C)CCC=C(C)C

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isomeric SMILES

CC(C)=CCC/C(C)=C/C[C@@]12C[C@H]3[C@@H]([C@@H]4OC4(C)C)[C@@](CC=C(C)C)(C1=O)C(=O)[C@@](C(=O)c1ccccc1)(C2=O)C3(C)C

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found in taxon

Hypericum sampsonii

1 reference

stated in

Sampsoniones A–M, a Unique Family of Caged Polyprenylated Benzoylphloroglucinol Derivatives, from Hypericum sampsonii

Identifiers

InChI

InChI=1S/C38H48O5/c1-23(2)14-13-15-25(5)19-20-36-22-27-28(30-35(8,9)43-30)37(31(36)40,21-18-24(3)4)33(42)38(32(36)41,34(27,6)7)29(39)26-16-11-10-12-17-26/h10-12,14,16-19,27-28,30H,13,15,20-22H2,1-9H3/b25-19+/t27-,28-,30-,36+,37-,38+/m0/s1

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InChIKey

DWNIIYZFHGIXPP-PXWMXFHQSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

DWNIIYZFHGIXPP-PXWMXFHQSA-N

1 reference

(Q104990632)

(1S,3R,5S,7S,8R)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[(2S)-3,3-dimethyloxiran-2-yl]-6,6-dimethyl-1-(3-methylbut-2-enyl)adamantane-2,4,9-trione

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