(Q105180309)

English

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(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

[12-Benzoyloxy-4-(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

670.314183052 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₄₆O₉

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=5C=CC=CC5)C)C=6C=CC=CC6

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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)c2ccccc2)(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/C40H46O9/c1-22(2)26(6)34(43)48-33-24(4)19-38-25(5)20-39(49-36(45)28-16-12-9-13-17-28)30(29(32(38)42)18-23(3)31(41)40(33,38)46)37(39,7)21-47-35(44)27-14-10-8-11-15-27/h8-19,22,25-26,29-31,33,41,46H,20-21H2,1-7H3/t25-,26-,29+,30-,31-,33+,37+,38+,39+,40+/m1/s1

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InChIKey

NJTVEQAFXQUTID-WHSZRPALSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NJTVEQAFXQUTID-WHSZRPALSA-N

(Q105180309)

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-12-benzoyloxy-4-[(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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