(Q105144585)

English

[(1R,2S,5R,6R,10R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[16-(1-Acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

[(1R,5R,6R,13R,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

626.272712164 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2S,5R,6R,10S,13R,14S,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₄H₄₂O₁₁

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canonical SMILES

O=C(OC1C2(O)C=C3C4CC(=O)OC(C5=COC=C5)C4(C)CCC3C(C2=O)(C)C(C(OC(=O)C)C(=O)OC)C1(C)C)C(=CC)C

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isomeric SMILES

C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@]2(C)[C@@H]1CC(=O)O[C@H]2c1ccoc1

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found in taxon

Swietenia humilis

1 reference

stated in

Limonoids from Swietenia humilis and Guarea grandiflora (Meliaceae)Taken in part from the PhD and MS theses of C. Villarreal and M. A. Jiménez, respectively.

Identifiers

InChI

InChI=1S/C34H42O11/c1-9-17(2)27(37)45-30-31(4,5)25(24(28(38)41-8)43-18(3)35)33(7)21-10-12-32(6)22(20(21)15-34(30,40)29(33)39)14-23(36)44-26(32)19-11-13-42-16-19/h9,11,13,15-16,21-22,24-26,30,40H,10,12,14H2,1-8H3/b17-9+/t21-,22+,24+,25-,26-,30-,32+,33+,34-/m0/s1

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InChIKey

KQJNENMKRYMNJO-MKXUFUFHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KQJNENMKRYMNJO-MKXUFUFHSA-N

1 reference

(Q105144585)

[(1R,2S,5R,6R,10R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

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