(Q105117530)

English

methyl (1R,2S,3R,6R,11S,12S,13S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

group of stereoisomers with the chemical formula C₂₉H₄₀O₁₆

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Statements

instance of

group of stereoisomers

0 references

1 reference

644.2316351999999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₄₀O₁₆

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canonical SMILES

O=C(OC1C(=O)OC2CC3C(=CC(OC4OC(CO)C(O)C(O)C4O)C(O)C3(C)C5C(O)C(O)C6(OCC25C16)C(=O)OC)C)C

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isomeric SMILES

COC(=O)[C@@]12OC[C@]34C(C(O)C1O)[C@]1(C)C(C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]24)C(C)=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

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found in taxon

Brucea javanica

1 reference

stated in

Constituents of Seeds ofBrucea javanica. Structures of New Bitter Principles, Yadanziolides A, B, C, Yadanziosides F, I, J, and L.

Identifiers

InChI

InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11?,12-,13+,14+,15+,16-,17+,18?,19+,20?,21+,22+,23?,25+,27-,28+,29-/m0/s1

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InChIKey

IPVONKABOQLBGH-ZPWFJFCUSA-N

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2 references

2 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

IPVONKABOQLBGH-ZPWFJFCUSA-N

1 reference

(Q105117530)

methyl (1R,2S,3R,6R,11S,12S,13S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Statements

Identifiers

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