(Q105360547)

English

(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

13-Hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

1 reference

based on heuristic

inferred from SMILES

mass

470.266838936 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,2R,7R,9S,11R,12S,13R,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₈O₆

0 references

canonical SMILES

O=C1C=CCC23OC3CC4C(CCC5(C(=CC(O)C45)C(C)C6OC(O)C7(OC7(C)C6)C)C)C12C

0 references

isomeric SMILES

C[C@@H](C1=C[C@H](O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1

0 references

found in taxon

Salpichroa origanifolia

1 reference

stated in

Withanolides from Salpichroa origanifolia

Identifiers

InChI

InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18-,19-,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1

0 references

InChIKey

YSQAQXCFSXPGGZ-HMBWSTNGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YSQAQXCFSXPGGZ-HMBWSTNGSA-N

(Q105360547)

(1S,2R,7R,9S,11R,12S,13S,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

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