(Q105015469)

English

[(1R,5S,6R,10R,11S,12R,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate

group of stereoisomers with the chemical formula C₃₉H₄₆O₈

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

642.319268432 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₄₆O₈

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canonical SMILES

O=C(OC1C2OCC3(C)C(OC(=O)C)CC(OC(=O)C)C(C)(C4CCC5(C(=CCC5C6=COC=C6)C14C)C)C23)C=CC=7C=CC=CC7

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isomeric SMILES

CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3C2[C@@]1(C)C1CC[C@]2(C)C(=CC[C@H]2c2ccoc2)[C@]1(C)[C@@H]3OC(=O)/C=C/c1ccccc1

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found in taxon

Aristolochia indica

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stated in

Chemical characterization of Azadirachta indica grafted on Melia azedarach and analyses of azadirachtin by HPLC-MS-MS (SRM) and meliatoxins by MALDI-MS.

Identifiers

InChI

InChI=1S/C39H46O8/c1-23(40)45-30-20-31(46-24(2)41)39(6)29-16-18-36(3)27(26-17-19-43-21-26)13-14-28(36)38(29,5)35(33-34(39)37(30,4)22-44-33)47-32(42)15-12-25-10-8-7-9-11-25/h7-12,14-15,17,19,21,27,29-31,33-35H,13,16,18,20,22H2,1-6H3/b15-12+/t27-,29?,30+,31-,33+,34?,35+,36-,37+,38-,39-/m0/s1

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InChIKey

GQNAMBZGINRMBH-DYWSIVOKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GQNAMBZGINRMBH-DYWSIVOKSA-N

(Q105015469)

[(1R,5S,6R,10R,11S,12R,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate

Statements

Identifiers

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