(Q105000390)

English

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

[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

550.293053684 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₂O₇

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canonical SMILES

O=C(OCC1(C)C2CC(C)C34C=C(C)C(OC(=O)C(C)C(C)C)C4(O)C(O)C(=CC(C3=O)C21)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@@H](C[C@H]3C)[C@@]1(C)COC(=O)c1ccccc1

0 references

found in taxon

Euphorbia esula

1 reference

stated in

Ingenane diterpenoids from Euphorbia esula

Identifiers

InChI

InChI=1S/C33H42O7/c1-17(2)21(6)29(36)40-28-19(4)15-32-20(5)14-24-25(23(27(32)35)13-18(3)26(34)33(28,32)38)31(24,7)16-39-30(37)22-11-9-8-10-12-22/h8-13,15,17,20-21,23-26,28,34,38H,14,16H2,1-7H3/t20-,21-,23+,24-,25+,26-,28+,31-,32+,33+/m1/s1

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InChIKey

FRRIZFCLGOVTAU-QDBNLASMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FRRIZFCLGOVTAU-QDBNLASMSA-N

(Q105000390)

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