(Q105196445)

English

[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate

chemical compound

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type of chemical entity

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1 reference

[5,16-Diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

702.288756152 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₄₆O₁₄

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canonical SMILES

O=C(OC1C(=O)OC(C2=COC=C2)C3(C)C(O)C4C(=O)C5(C)C(OC13C4=C)C(OC(=O)C(C)CC)C(OC(=O)C)C(C)(C)C5CC(=O)OC)C

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isomeric SMILES

C=C1[C@H]2C(=O)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]3O[C@@]13[C@H](OC(C)=O)C(=O)O[C@@H](c1ccoc1)[C@]3(C)[C@H]2O

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found in taxon

Sandoricum indicum

1 reference

stated in

Modified limonoids from the leaves of Sandoricum koetjape

Santol

1 reference

stated in

Modified limonoids from the leaves of Sandoricum koetjape

Identifiers

InChI

InChI=1S/C36H46O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h12-13,15-16,21,23-24,26-30,41H,3,11,14H2,1-2,4-10H3/t16-,21+,23+,24+,26+,27+,28+,29+,30-,34+,35+,36-/m1/s1

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InChIKey

OPNCNLNPCUFGKK-LBSZLCDRSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

OPNCNLNPCUFGKK-LBSZLCDRSA-N

(Q105196445)

[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate

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Identifiers

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