(Q115951714)

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] (E)-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[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-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

700.273106088 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₄₄O₁₄

0 references

canonical SMILES

O=C(OC1C(OC(=O)C)C(C)(C)C(CC(=O)OC)C2(C(=O)C3C(=C)C4(OC12)C(OC(=O)C)C(=O)OC(C5=COC=C5)C4(C)C3O)C)C(=CC)C

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isomeric SMILES

C=C1[C@H]2C(=O)[C@@]3(C)[C@@H](O[C@@]14[C@H](OC(C)=O)C(=O)O[C@@H](c1ccoc1)[C@]4(C)[C@H]2O)[C@@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)C(C)(C)[C@@H]3CC(=O)OC

0 references

found in taxon

Santol

1 reference

stated in

Modified limonoids from the leaves of Sandoricum koetjape

Identifiers

InChI

InChI=1S/C36H44O14/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/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23-,24-,26-,27-,28-,29-,30+,34-,35-,36+/m0/s1

0 references

InChIKey

JTROEEVVYGRQMU-MSMBMIHKSA-N

0 references

2 references

2 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

JTROEEVVYGRQMU-MSMBMIHKSA-N

KNApSAcK ID

C00057569

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

JTROEEVVYGRQMU-MSMBMIHKSA-N

(Q115951714)

[(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] (E)-2-methylbut-2-enoate

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