(Q105221528)

English

[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[1,9-Diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

612.2570621 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₀O₁₁

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canonical SMILES

O=C(OC1C2C(OC(=O)C)C(C)CC2(O)C(=O)C(O)(C)C3C(C=CC(OC(=O)C)C13COC(=O)C)C(=C)C)C=4C=CC=CC4

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isomeric SMILES

C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(O)[C@H]12

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found in taxon

Euphorbia decipiens

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stated in

Antinociceptive diterpene from Euphorbia decipiens

Euphorbia polycaulis

1 reference

stated in

Antinociceptive diterpene from Euphorbia decipiens

Identifiers

InChI

InChI=1S/C33H40O11/c1-17(2)23-13-14-24(42-20(5)35)32(16-41-19(4)34)27(23)31(7,39)30(38)33(40)15-18(3)26(43-21(6)36)25(33)28(32)44-29(37)22-11-9-8-10-12-22/h8-14,18,23-28,39-40H,1,15-16H2,2-7H3/t18-,23+,24+,25+,26-,27-,28+,31-,32+,33+/m0/s1

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InChIKey

QIONJBZCQKQVON-GIGQMYBVSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QIONJBZCQKQVON-GIGQMYBVSA-N

1 reference

(Q105221528)

[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,9-diacetyloxy-9a-(acetyloxymethyl)-3a,5-dihydroxy-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

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