(Q105195111)

English

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4,12-Bis(2,3-dimethylbutanoyloxy)-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

664.361133244 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₂O₉

0 references

canonical SMILES

O=C(OCC1(C)C2C3C=C(C)C(O)C4(O)C(OC(=O)C(C)C(C)C)C(=CC4(C3=O)C(C)CC21OC(=O)C(C)C(C)C)C)C=5C=CC=CC5

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isomeric SMILES

CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]2(O)[C@H]1OC(=O)[C@H](C)C(C)C)[C@H]1[C@@](OC(=O)[C@H](C)C(C)C)(C[C@H]3C)[C@@]1(C)COC(=O)c1ccccc1

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found in taxon

Euphorbia esula

1 reference

stated in

Ingenane diterpenoids from Euphorbia esula

Identifiers

InChI

InChI=1S/C39H52O9/c1-20(2)25(8)33(42)47-32-23(6)17-37-24(7)18-38(48-34(43)26(9)21(3)4)29(28(31(37)41)16-22(5)30(40)39(32,37)45)36(38,10)19-46-35(44)27-14-12-11-13-15-27/h11-17,20-21,24-26,28-30,32,40,45H,18-19H2,1-10H3/t24-,25-,26-,28+,29-,30-,32+,36+,37+,38+,39+/m1/s1

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InChIKey

ONTMZBFZLCINHW-CCSBBELRSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ONTMZBFZLCINHW-CCSBBELRSA-N

(Q105195111)

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

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Identifiers

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