(Q104918267)

English

[(1S,9S,10R,11S,12S)-11-(4-benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[11-(4-Benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

694.289030924 dalton

1 reference

1 reference

1 reference

C₄₀H₄₂N₂O₉

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canonical SMILES

COc1ccc(C23Oc4cc(OC)cc(OC)c4C(O)(C(C(=O)NCCCCNC(=O)c4ccccc4)C2c2ccccc2)C3OC(C)=O)cc1

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isomeric SMILES

COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@](O)([C@@H](C(=O)NCCCCNC(=O)c4ccccc4)[C@@H]2c2ccccc2)[C@@H]3OC(C)=O)cc1

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found in taxon

Aglaia andamanica

1 reference

stated in

Phytochemical investigation of Aglaia andamanica

Aglaia lawii

1 reference

stated in

Phytochemical investigation of Aglaia andamanica

Identifiers

InChI

InChI=1S/C40H42N2O9/c1-25(43)50-38-39(46)34-31(49-4)23-30(48-3)24-32(34)51-40(38,28-17-19-29(47-2)20-18-28)33(26-13-7-5-8-14-26)35(39)37(45)42-22-12-11-21-41-36(44)27-15-9-6-10-16-27/h5-10,13-20,23-24,33,35,38,46H,11-12,21-22H2,1-4H3,(H,41,44)(H,42,45)/t33-,35+,38-,39+,40+/m0/s1

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InChIKey

ATBNEOBCDJFLSX-QLJJAQAQSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ATBNEOBCDJFLSX-QLJJAQAQSA-N

(Q104918267)

[(1S,9S,10R,11S,12S)-11-(4-benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate

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