(Q105114230)

English

(1S,2R,7S,9R,11R,12S,15R,16S)-12,15-dihydroxy-15-[(1R)-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]octadecan-3-one

chemical compound

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instance of

type of chemical entity

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subclass of

12,15-dihydroxy-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]octadecan-3-one

1 reference

based on heuristic

inferred from SMILES

mass

490.293053684 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₂O₇

0 references

canonical SMILES

O=C1CCCC23OC3CC4C(CCC5(C)C(O)(CCC45O)C(C)C6OC(O)C7(OC7(C)C6)C)C12C

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isomeric SMILES

C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@H]4O[C@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@@]21C

0 references

found in taxon

Jaborosa bergii

1 reference

stated in

14β,17β-dihydroxywithanolides from Jaborosa bergii

Identifiers

InChI

InChI=1S/C28H42O7/c1-15(18-14-23(3)25(5,35-23)21(30)33-18)26(31)11-12-27(32)17-13-20-28(34-20)9-6-7-19(29)24(28,4)16(17)8-10-22(26,27)2/h15-18,20-21,30-32H,6-14H2,1-5H3/t15-,16+,17-,18-,20-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1

0 references

InChIKey

IJYQDIJELGDRPY-UWVKXRAUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IJYQDIJELGDRPY-UWVKXRAUSA-N

(Q105114230)

(1S,2R,7S,9R,11R,12S,15R,16S)-12,15-dihydroxy-15-[(1R)-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]octadecan-3-one

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