(Q105150870)

English

[(1S,2S,3aR,5E,13S,13aS)-3a-acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] (E)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(3a-Acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl) 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

474.261753556 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₈O₇

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canonical SMILES

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

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isomeric SMILES

C=C1CCC(=O)C(C)(C)C/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)/C(C)=C/C)[C@@H]2[C@@H]1O

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found in taxon

Euphorbia characias

1 reference

stated in

Derivatives of characiol, macrocyclic diterpene esters of the jatrophane type from Euphorbia characias

Identifiers

InChI

InChI=1S/C27H38O7/c1-9-15(2)25(32)33-23-18(5)14-27(34-19(6)28)21(23)22(30)16(3)10-11-20(29)26(7,8)13-12-17(4)24(27)31/h9,12,18,21-23,30H,3,10-11,13-14H2,1-2,4-8H3/b15-9+,17-12+/t18-,21-,22+,23-,27+/m0/s1

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InChIKey

LEXVKVVNQLZNKL-CJFQUHMJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LEXVKVVNQLZNKL-CJFQUHMJSA-N

(Q105150870)

[(1S,2S,3aR,5E,13S,13aS)-3a-acetyloxy-13-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,7,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] (E)-2-methylbut-2-enoate

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