(Q105138970)

English

Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-10,15,16-trihydroxy-3-[(Z)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

group of stereoisomers with the chemical formula C₂₈H₃₆O₁₂

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Statements

instance of

group of stereoisomers

0 references

1 reference

564.2206765919999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₈H₃₆O₁₂

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canonical SMILES

O=C(OC1C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C(O)C5(OCC24C15)C(=O)OC)C)C=C(C)C(O)(C)C

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isomeric SMILES

COC(=O)C12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(/C)C(C)(C)O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O

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found in taxon

Brucea javanica

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stated in

Chemical constituents from Brucea javanica

Identifiers

InChI

InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7-/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28?/m0/s1

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InChIKey

KCVFVYXSNLKEHU-CRDYEVGZSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

KCVFVYXSNLKEHU-CRDYEVGZSA-N

1 reference

(Q105138970)

Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-10,15,16-trihydroxy-3-[(Z)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

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Identifiers

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