(Q105170903)

English

[(1S,2S,3S,5R,6S)-6-acetyloxy-3-chloro-5-[(3R,5R)-6-ethoxy-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[6-Acetyloxy-3-chloro-5-[6-ethoxy-5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

572.2752107 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₅ClO₉

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canonical SMILES

O=C(OC(C(=C)C1CC(Cl)C(O)(C)C(OC(=O)C(=CC)C)C1OC(=O)C)CC(O)C(OCC)(C)C)C(=CC)C

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isomeric SMILES

C=C([C@@H](C[C@@H](O)C(C)(C)OCC)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O

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found in taxon

Ligularia thyrsoidea

1 reference

stated in

Bisabolane Sesquiterpenes fromLigularia thyrsoidea

Identifiers

InChI

InChI=1S/C29H45ClO9/c1-11-16(4)26(33)38-21(15-23(32)28(8,9)36-13-3)18(6)20-14-22(30)29(10,35)25(24(20)37-19(7)31)39-27(34)17(5)12-2/h11-12,20-25,32,35H,6,13-15H2,1-5,7-10H3/b16-11-,17-12-/t20-,21-,22+,23-,24+,25+,29-/m1/s1

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InChIKey

MRSYQUFUERFBFJ-WMUHUGNJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MRSYQUFUERFBFJ-WMUHUGNJSA-N

(Q105170903)

[(1S,2S,3S,5R,6S)-6-acetyloxy-3-chloro-5-[(3R,5R)-6-ethoxy-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate

Statements

Identifiers

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