(Q105026293)

English

[(1S,2R,5S,6S,7S,8R,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[12-Acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

741.278525816 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2R,5R,6S,7S,8S,9S,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₁H₄₃NO₁₂

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canonical SMILES

O=C(OC1CCC(O)(C)C23OC(C)(C)C(C(OC(=O)C=4C=NC=CC4)C(OC(=O)C=5C=CC=CC5)C12COC(=O)C)C3OC(=O)C)C=CC=6C=CC=CC6

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isomeric SMILES

CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)CC[C@@](C)(O)[C@]13OC(C)(C)[C@@H]([C@@H]3OC(C)=O)[C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccccc1

0 references

found in taxon

Tripterygium wilfordii

1 reference

stated in

Polyhydroxyagarofuran derivatives from Tripterygium wilfordii H.

Identifiers

InChI

InChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/b19-18+/t30-,32+,33+,34-,35+,39+,40-,41-/m0/s1

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InChIKey

HDEHKRKYWFVKMW-BWZNKNDISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HDEHKRKYWFVKMW-BWZNKNDISA-N

(Q105026293)

[(1S,2R,5S,6S,7S,8R,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

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