(Q82981650)

English

[2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl [4-(acetyloxy)-3-methoxyphenyl]ace tate

group of stereoisomers with the chemical formula C₃₉H₄₂O₁₀

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

670.277797544 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₉H₄₂O₁₀

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based on heuristic

inferred from SMILES

canonical SMILES

C=C(C)C12CC(C)C34OC(Cc5ccccc5)(OC1C3C=C(COC(=O)Cc1ccc(OC(C)=O)c(OC)c1)CC1(O)C(=O)C(C)=CC14)O2

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C(C)[C@]12C[C@@H](C)C34O[C@@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC(C)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C39H42O10/c1-22(2)37-18-24(4)39-29(35(37)47-38(48-37,49-39)20-26-10-8-7-9-11-26)15-28(19-36(43)32(39)14-23(3)34(36)42)21-45-33(41)17-27-12-13-30(46-25(5)40)31(16-27)44-6/h7-16,24,29,32,35,43H,1,17-21H2,2-6H3/t24-,29+,32-,35-,36-,37-,38+,39?/m1/s1

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InChIKey

ZMSDSZSOSVXYDZ-WFNOHSCKSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID601418820

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(Q82981650)

[2-Benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl [4-(acetyloxy)-3-methoxyphenyl]ace tate

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