(Q105276918)

English

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

chemical compound

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instance of

type of chemical entity

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subclass of

2-Methyl-15-[1-(4,5,6-trihydroxy-4,5-dimethyloxan-2-yl)ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

1 reference

1 reference

468.251188872 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6R)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2R,4S,5R,6R)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₆O₆

0 references

canonical SMILES

O=C1C=CCC23OC3CC4C5=CC=C(C=C5CCC4C12C)C(C)C6OC(O)C(O)(C)C(O)(C)C6

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isomeric SMILES

C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@@H]1C[C@@](C)(O)[C@](C)(O)[C@@H](O)O1

0 references

found in taxon

Salpichroa origanifolia

1 reference

stated in

Withanolides from Salpichroa origanifolia

Identifiers

InChI

InChI=1S/C28H36O6/c1-15(21-14-25(2,31)27(4,32)24(30)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(34-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21-,23-,24-,25+,26-,27+,28-/m0/s1

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InChIKey

UPOXIHOCSBWLNQ-UDNGJDBESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UPOXIHOCSBWLNQ-UDNGJDBESA-N

(Q105276918)

(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

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