(Q104951234)

English

[(3aR,4R,6R,6aS,7S,9aR,9bS)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate

1 reference

1 reference

412.12888082 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₅ClO₇

0 references

canonical SMILES

O=C(OC1CC(O)(CCl)C2C(O)C=C(C)C2C3OC(=O)C(=C)C13)C(=CCO)C

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isomeric SMILES

C=C1C(=O)O[C@H]2[C@H]3C(C)=C[C@H](O)[C@H]3[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12

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found in taxon

Eupatorium chinense

1 reference

stated in

Cytotoxic sesquiterpenoids from Eupatorium chinense

Eupatorium lindleyanum

1 reference

stated in

Cytotoxic sesquiterpene lactones from Eupatorium lindleyanum

Identifiers

InChI

InChI=1S/C20H25ClO7/c1-9(4-5-22)18(24)27-13-7-20(26,8-21)16-12(23)6-10(2)14(16)17-15(13)11(3)19(25)28-17/h4,6,12-17,22-23,26H,3,5,7-8H2,1-2H3/b9-4-/t12-,13+,14-,15+,16+,17-,20-/m0/s1

0 references

InChIKey

CAFZWQATQRNADA-PIWZHLCHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CAFZWQATQRNADA-PIWZHLCHSA-N

(Q104951234)

[(3aR,4R,6R,6aS,7S,9aR,9bS)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-2-methylbut-2-enoate

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