(Q104983768)

English

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5,8-tris(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

eudesmane sesquiterpenoid

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mass

818.293841532 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₇H₄₆O₁₃

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canonical SMILES

O=C(OC1CC(C)C23OC(C)(C)C(C(OC(=O)C=4C=CC=CC4)C(OC(=O)C=5C=CC=CC5)C2(COC(=O)C)C1OC(=O)C=6C=CC=CC6)C3OC(=O)C)C=7C=CC=CC7

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isomeric SMILES

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

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found in taxon

Celastrus angulatus

1 reference

stated in

Natural β-Dihydroagarofuran-Type Sesquiterpenoids as Cognition-Enhancing and Neuroprotective Agents from Medicinal Plants of the Genus Celastrus

Identifiers

InChI

InChI=1S/C47H46O13/c1-28-26-35(56-41(50)31-18-10-6-11-19-31)38(58-43(52)33-22-14-8-15-23-33)46(27-54-29(2)48)40(59-44(53)34-24-16-9-17-25-34)37(57-42(51)32-20-12-7-13-21-32)36-39(55-30(3)49)47(28,46)60-45(36,4)5/h6-25,28,35-40H,26-27H2,1-5H3/t28-,35+,36-,37-,38+,39-,40-,46+,47-/m1/s1

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InChIKey

DKUCORZJNCHLSI-BQLPCOOZSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DKUCORZJNCHLSI-BQLPCOOZSA-N

1 reference

(Q104983768)

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5,8-tris(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Statements

Identifiers

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