(Q104396154)

English

[(4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

group of stereoisomers with the chemical formula C₂₂H₂₈O₈

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Statements

instance of

group of stereoisomers

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subclass of

germacrane sesquiterpenoid

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inferred from

germacrane sesquiterpenoid

mass

420.1784178559999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₂H₂₈O₈

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canonical SMILES

O=C(OC1CC(=CCC(OC(=O)C)C(=CC2OC(=O)C(=C)C21)C)C)C(=CCO)CO

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isomeric SMILES

C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)C12

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Identifiers

InChI

InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18-,19-,20?/m1/s1

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InChIKey

XYPJAWWDSQFSQA-YBPKGZQRSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

XYPJAWWDSQFSQA-YBPKGZQRSA-N

1 reference

(Q104396154)

[(4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

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