(Q105025862)

English

[(2R)-2-[(1S)-1-[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

chemical compound

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instance of

type of chemical entity

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subclass of

withanolides

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mass

530.287968304 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₂O₈

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canonical SMILES

O=C1OC(CC(=C1COC(=O)C)C)C(C)C2CCC3C4CC5OC65C(O)C(O)CC(=O)C6(C)C4CCC23C

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isomeric SMILES

CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O

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found in taxon

Withania aristata

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stated in

Identifiers

InChI

InChI=1S/C30H42O8/c1-14-10-23(37-27(35)18(14)13-36-16(3)31)15(2)19-6-7-20-17-11-25-30(38-25)26(34)22(32)12-24(33)29(30,5)21(17)8-9-28(19,20)4/h15,17,19-23,25-26,32,34H,6-13H2,1-5H3/t15-,17-,19+,20-,21-,22-,23+,25+,26-,28+,29-,30-/m0/s1

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InChIKey

HCNOKOYJNBADCL-HQQKMCBUSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105025862)

[(2R)-2-[(1S)-1-[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

Statements

Identifiers

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