(Q105249105)

English

(1S,2S,6R,7S,9S,11R,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

1 reference

based on heuristic

inferred from SMILES

mass

470.266838936 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(1R,2R,6S,7R,9R,11R,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₈O₆

0 references

canonical SMILES

O=C1OC(CC(=C1C)C)C(O)(C)C2CCC3C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC32C

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isomeric SMILES

CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@@]6(C)[C@H]4CC[C@]23C)C1

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found in taxon

Withania somnifera

1 reference

stated in

New withanolides from a cross of a South African chemotype by chemotype II (Israel) in Withania somnifera

Identifiers

InChI

InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18+,19+,21-,22-,23+,25+,26-,27-,28+/m1/s1

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InChIKey

SASUFNRGCZMRFD-KWGOSPATSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105249105)

(1S,2S,6R,7S,9S,11R,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

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Identifiers

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