(Q105122774)

English

(1S,2R,6S,7R,9R,11R,12R,15S,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12-dihydroxy-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]-6,12-dihydroxy-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

486.261753556 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₈O₇

0 references

canonical SMILES

O=C1OC(CC(=C1C)C)C(O)(C)C2CCC3(O)C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC23C

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isomeric SMILES

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

0 references

found in taxon

Withania somnifera

1 reference

stated in

The withanolides of Withania somnifera chemotypes I and II

Identifiers

InChI

InChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)18-9-11-27(33)17-13-22-28(35-22)20(30)7-6-19(29)25(28,4)16(17)8-10-24(18,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17+,18-,20-,21-,22+,24+,25-,26+,27+,28+/m0/s1

0 references

InChIKey

IYJCHCJFKFPISJ-OSRZGQGSSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IYJCHCJFKFPISJ-OSRZGQGSSA-N

(Q105122774)

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

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