(Q105034305)

English

(1S,2S,6S,7S,9R,11R,13R,16S,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one

1 reference

based on heuristic

inferred from SMILES

mass

568.288362228 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₄O₁₁

0 references

canonical SMILES

O=C1C(OC)=CC(C)C2CC3OC(OC)CC4C(=C(OC)C(OC5OC(CO)C(O)C(O)C5O)C(C12C)C34C)C

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isomeric SMILES

COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]([C@@]2(C)C1=O)[C@@]34C

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found in taxon

Quassia amara

1 reference

stated in

Quassinoids from Quassia amara

Identifiers

InChI

InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3/t12-,14+,15+,17-,18-,19-,20-,21+,22-,24-,25+,27+,28-,29+/m1/s1

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InChIKey

HVJMGXBLFUQCGE-BJBJTMHMSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105034305)

(1S,2S,6S,7S,9R,11R,13R,16S,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one

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