(Q104972211)

English

[(1S,4S,6S,8S,11S,12R,13R,16S,19S)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl acetate

chemical compound

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instance of

type of chemical entity

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1 reference

(13-Methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl)methyl acetate

1 reference

based on heuristic

inferred from SMILES

[(8R,12R,13R)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.1¹,⁴.0⁶,¹⁹.0⁸,¹².0¹¹,¹⁶]icosan-13-yl]methyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

402.167853172 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,4S,6R,8S,11S,12R,13R,16S,19S)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₆O₇

0 references

canonical SMILES

O=C(OCC1(C)CCC2OC(=O)C34C(=O)C(=C)C(CC5OC6OCC2(C61)C53)C4)C

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isomeric SMILES

C=C1C(=O)[C@@]23C[C@H]1C[C@@H]1O[C@@H]4OC[C@]5([C@H](CC[C@@](C)(COC(C)=O)[C@@H]45)OC2=O)[C@H]13

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found in taxon

Isodon enanderianus

1 reference

stated in

Diterpenoids from Isodon enanderianus

Identifiers

InChI

InChI=1S/C22H26O7/c1-10-12-6-13-15-21(7-12,17(10)24)19(25)29-14-4-5-20(3,8-26-11(2)23)16-18(28-13)27-9-22(14,15)16/h12-16,18H,1,4-9H2,2-3H3/t12-,13+,14+,15-,16-,18+,20+,21+,22+/m1/s1

0 references

InChIKey

CYAORDQHZAHYIE-FCUYKMQESA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104972211)

[(1S,4S,6S,8S,11S,12R,13R,16S,19S)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl acetate

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