(Q82994194)

English

[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate

group of stereoisomers with the chemical formula C₂₉H₄₀O₁₀

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instance of

group of stereoisomers

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subclass of

clerodane diterpenoid

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inferred from

clerodane diterpenoid

mass

548.2621474799998 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₀O₁₀

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canonical SMILES

O=C1OCC(=C1)CCC2(C)C(C)CC(OC(=O)C)C3(COC(=O)C)C2C(=O)CC(OC(=O)C(C)CC)C43OC4

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isomeric SMILES

CC[C@H](C)C(=O)OC1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2

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Identifiers

InChI

InChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3/t16-,17+,22-,23?,25+,27-,28+,29+/m0/s1

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InChIKey

XUXQPEZRTLXTOS-AWZHNGPISA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301427505

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(Q82994194)

[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate

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