(Q105218896)

English

[(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[9,13-Diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-(2-methylbut-2-enoyloxy)-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] 3-hydroperoxy-2-methylidenebutanoate

1 reference

1 reference

680.304406216 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₈O₁₄

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canonical SMILES

O=C(OC1C(C)CC2(O)C(=O)C(O)(C=CC(C)(C)C(OC(=O)C)C(OC(=O)C(=C)C(OO)C)C(O)C(=C)C(OC(=O)C)C12)C)C(=CC)C

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isomeric SMILES

C=C(C(=O)O[C@@H]1[C@@H](O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)C[C@]2(O)C(=O)[C@](C)(O)/C=C/C(C)(C)[C@@H]1OC(C)=O)[C@H](C)OO

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found in taxon

Euphorbia amygdaloides

1 reference

stated in

Amygdaloidins A–L, twelve new 13 α-OH jatrophane diterpenes from Euphorbia amygdaloides L.

Identifiers

InChI

InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)26(44-21(7)35)19(5)24(37)27(47-30(39)18(4)20(6)48-43)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13+,16-12-/t17-,20-,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1

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InChIKey

QDNYPUQBVWDXII-HWFJWAGASA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QDNYPUQBVWDXII-HWFJWAGASA-N

(Q105218896)

[(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate

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Identifiers

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