(Q105014890)

English

[(1S,2S,4S,5R,6R,7S,8S,9R,12R)-4-acetyloxy-6-(acetyloxymethyl)-2,8,12-trihydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4-Acetyloxy-6-(acetyloxymethyl)-2,8,12-trihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

652.25197672 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₀O₁₂

0 references

canonical SMILES

O=C(OC1C(OC(=O)C)CC(O)(C)C23OC(C)(C)C(C(O)C(OC(=O)C=4C=CC=CC4)C12COC(=O)C)C3O)C=CC=5C=CC=CC5

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isomeric SMILES

CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)/C=C\c1ccccc1

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found in taxon

Tripterygium wilfordii

1 reference

stated in

Structural elucidation of triptofordins F-1, F-2, F-3, and F-4, new sesquiterpenes polyesters from Tripterygium wilfordii HOOK fil. var. regelii MAKINO

Identifiers

InChI

InChI=1S/C35H40O12/c1-20(36)43-19-34-29(45-25(38)17-16-22-12-8-6-9-13-22)24(44-21(2)37)18-33(5,42)35(34)28(40)26(32(3,4)47-35)27(39)30(34)46-31(41)23-14-10-7-11-15-23/h6-17,24,26-30,39-40,42H,18-19H2,1-5H3/b17-16-/t24-,26+,27-,28+,29-,30+,33-,34-,35-/m0/s1

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InChIKey

GPJJFVDRSCVAGP-YDJJWUAYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GPJJFVDRSCVAGP-YDJJWUAYSA-N

(Q105014890)

[(1S,2S,4S,5R,6R,7S,8S,9R,12R)-4-acetyloxy-6-(acetyloxymethyl)-2,8,12-trihydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Statements

Identifiers

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