(Q105177945)

English

(1S,3S,5S,6R,7S,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione

chemical compound

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instance of

type of chemical entity

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subclass of

9-Benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione

1 reference

1 reference

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)C5(C2=O)CC(C(=C)C)C(C)(C)C(O)C5C(C4)C3(C)C)CC=C(C)CCC=C(C)C

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isomeric SMILES

C=C(C)[C@@H]1C[C@@]23C(=O)[C@@]4(C/C=C(\C)CCC=C(C)C)C[C@@H]([C@H]2[C@H](O)C1(C)C)C(C)(C)[C@](C(=O)c1ccccc1)(C4=O)C3=O

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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/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,30,40H,3,13,15,19-21H2,1-2,4-9H3/b24-18+/t26-,27-,28-,30-,36+,37-,38+/m0/s1

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InChIKey

NEIGCWDMEKOLNJ-FAHMQYDOSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NEIGCWDMEKOLNJ-FAHMQYDOSA-N

1 reference

(Q105177945)

(1S,3S,5S,6R,7S,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4,4,8,8-tetramethyl-3-prop-1-en-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione

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