(Q105135645)

English

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

stereoisomer of

17alpha-hydroxywithanolide D

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₈O₇

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canonical SMILES

O=C1OC(CC(=C1C)C)C(O)(C)C2(O)CCC3C4CC5OC65C(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@@]2(O)CC[C@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1

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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/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)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-/m1/s1

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InChIKey

JVEUOKCSZLCPOI-SJXVKXAUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JVEUOKCSZLCPOI-SJXVKXAUSA-N

(Q105135645)

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

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