(Q105210948)

English

(1S,3R,4S,7R,9R,11S)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione

chemical compound

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type of chemical entity

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1 reference

1-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-en-1-yl)-5-oxatetracyclo[7.3.1.0³,⁷.0⁴,¹¹]tridecane-2,12-dione

1 reference

based on heuristic

inferred from SMILES

mass

586.3658247 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₀O₅

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canonical SMILES

O=C(C=1C=CC=CC1)C23C(=O)C4(CC=C(C)CCC=C(C)C)CC(CC5C(OC4(O)C5(C2=O)CC=C(C)C)(C)C)C3(C)C

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isomeric SMILES

CC(C)=CCC/C(C)=C/C[C@@]12C[C@H]3C[C@H]4C(C)(C)O[C@]1(O)[C@@]4(CC=C(C)C)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

Hypericum sampsonii

2 references

stated in

Complex caged polyisoprenylated benzophenone derivatives, sampsoniones A and B, from Hypericum sampsonii

stated in

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

Identifiers

InChI

InChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-35-23-28-22-29-34(8,9)43-38(35,42)36(29,21-18-25(3)4)32(41)37(31(35)40,33(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,42H,13,15,20-23H2,1-9H3/b26-19+/t28-,29+,35+,36-,37-,38+/m1/s1

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InChIKey

PLIMGUODTPFUKP-DMYLVLDYSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105210948)

(1S,3R,4S,7R,9R,11S)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione

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