(Q105178886)

English

[(1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,8,12-triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4,8,12-Triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

729.263269676 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₄₃NO₁₅

0 references

canonical SMILES

O=C(OC1C(OC(=O)C)CC(O)(C)C23OC(C)(C)C(C(OC(=O)C)C(OC(=O)C4=COC=C4)C12COC(=O)C(C)C)C3OC(=O)C)C=5C=NC=CC5

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isomeric SMILES

CC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@](C)(O)C[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)[C@]3(COC(=O)C(C)C)[C@@H]1OC(=O)c1ccoc1

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found in taxon

Tripterygium wilfordii

1 reference

stated in

Immunosuppressive sesquiterpenes from Tripterygium wilfordii

Identifiers

InChI

InChI=1S/C36H43NO15/c1-18(2)30(41)46-17-35-27(50-31(42)22-10-9-12-37-15-22)24(47-19(3)38)14-34(8,44)36(35)28(49-21(5)40)25(33(6,7)52-36)26(48-20(4)39)29(35)51-32(43)23-11-13-45-16-23/h9-13,15-16,18,24-29,44H,14,17H2,1-8H3/t24-,25+,26+,27-,28+,29-,34-,35-,36-/m1/s1

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InChIKey

NGFXHJYITMLCOZ-OOHBVSGRSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105178886)

[(1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,8,12-triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate

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Identifiers

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