(Q105035779)

English

[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (Z)-2-methylbut-2-enoate

chemical compound

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type of chemical entity

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subclass of

[5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

(1R,4R,4aR,5S)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate

1 reference

1 reference

548.26214748 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₀O₁₀

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canonical SMILES

O=C1OCC(=C1)C(O)CC2(C)C(C)CC(OC(=O)C)C3(COC(=O)C)C2C(OC(=O)C(=CC)C)CCC43OC4

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isomeric SMILES

C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12

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found in taxon

Ajuga decumbens

1 reference

stated in

Cancer chemopreventive agents (antitumor-promoters) from Ajuga decumbens

Identifiers

InChI

InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7-/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1

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InChIKey

HZPBAEMQRBYDPW-ZERDVMLBSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105035779)

[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (Z)-2-methylbut-2-enoate

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