(Q105352447)

English

[(1R,2S,4S,5R,6S,7S,8S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-2-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4,5-Diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-2-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

686.257456024 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₂O₁₄

0 references

canonical SMILES

O=C(OC1C(OC(=O)C=2C=CC=CC2)C3(COC(=O)C(C)C)C(OC(=O)C)C(OC(=O)C)CC(O)(C)C43OC(C)(C)C1C4O)C=5OC=CC5

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isomeric SMILES

CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](OC(=O)c4ccco4)[C@@H](OC(=O)c4ccccc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@H]3O

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found in taxon

Celastrus angulatus

1 reference

stated in

Insecticidal sesquiterpene polyol esters from Celastrus angulatus.

Identifiers

InChI

InChI=1S/C35H42O14/c1-18(2)29(39)44-17-34-27(46-20(4)37)23(45-19(3)36)16-33(7,42)35(34)26(38)24(32(5,6)49-35)25(47-31(41)22-14-11-15-43-22)28(34)48-30(40)21-12-9-8-10-13-21/h8-15,18,23-28,38,42H,16-17H2,1-7H3/t23-,24-,25-,26+,27-,28+,33-,34-,35+/m0/s1

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InChIKey

YQPDCBWWZAUMHW-BXKIXMDQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YQPDCBWWZAUMHW-BXKIXMDQSA-N

(Q105352447)

[(1R,2S,4S,5R,6S,7S,8S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-2-carboxylate

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Identifiers

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