(Q105147820)

English

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

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

1 reference

based on heuristic

inferred from SMILES

mass

570.282882924 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₂O₉

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canonical SMILES

O=C1OC(CC(=C1COC(=O)C)C)C(O)(C)C2CCC3C4CC5OC65C(OC(=O)C)C=CC(=O)C6(C)C4CCC32C

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isomeric SMILES

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

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found in taxon

Withania somnifera

1 reference

stated in

The withanolides of Withania somnifera chemotypes I and II

Identifiers

InChI

InChI=1S/C32H42O9/c1-16-13-26(40-28(36)20(16)15-38-17(2)33)31(6,37)23-8-7-21-19-14-27-32(41-27)25(39-18(3)34)10-9-24(35)30(32,5)22(19)11-12-29(21,23)4/h9-10,19,21-23,25-27,37H,7-8,11-15H2,1-6H3/t19-,21-,22-,23-,25-,26-,27+,29-,30-,31+,32+/m0/s1

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InChIKey

KYOJALNUEWMQHG-RYNLJVRYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KYOJALNUEWMQHG-RYNLJVRYSA-N

(Q105147820)

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

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Identifiers

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