(Q105288945)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

568.355260016 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

1 reference

based on heuristic

inferred from InChI

(1R,3S,5R,7R,8S)-5-benzoyl-3-(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₈H₄₈O₄

0 references

canonical SMILES

O=C(C=1C=CC=CC1)C23C(=O)C4(C(=O)C(C2=O)(CC=C(C)C)C(C=C(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=C(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 erectum

1 reference

stated in

Polyprenylated benzoylphloroglucinol-type derivatives including novel cage compounds from Hypericum erectum

Identifiers

InChI

InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m1/s1

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InChIKey

VMEJLYNTYLRLLY-DITJUMLPSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105288945)

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

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