(Q105337671)

English

[(1S,2S,3S,5R,6S)-6-acetyloxy-3-chloro-5-[(3S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-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

0 references

subclass of

[6-Acetyloxy-3-chloro-5-[4-(3,3-dimethyloxiran-2-yl)-3-(2-methylbut-2-enoyloxy)but-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

526.233345888 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₉ClO₈

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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)CC2OC2(C)C)C(=CC)C

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isomeric SMILES

C=C([C@H](C[C@@H]1OC1(C)C)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/C27H39ClO8/c1-10-14(3)24(30)34-19(13-21-26(7,8)36-21)16(5)18-12-20(28)27(9,32)23(22(18)33-17(6)29)35-25(31)15(4)11-2/h10-11,18-23,32H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19+,20+,21+,22+,23+,27-/m1/s1

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InChIKey

XOBNWEYRIDTWMJ-DXIGDJAYSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XOBNWEYRIDTWMJ-DXIGDJAYSA-N

(Q105337671)

[(1S,2S,3S,5R,6S)-6-acetyloxy-3-chloro-5-[(3S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate

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Identifiers

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