(Q105302088)

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] benzoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

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) benzoate

1 reference

based on heuristic

inferred from SMILES

mass

496.246103492 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₆O₇

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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=3C=CC=CC3

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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)c3ccccc3)[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/C29H36O7/c1-17-12-13-22(31)28(5,6)15-14-18(2)26(33)29(36-20(4)30)16-19(3)25(23(29)24(17)32)35-27(34)21-10-8-7-9-11-21/h7-11,14,19,23-25,32H,1,12-13,15-16H2,2-6H3/b18-14+/t19-,23-,24+,25-,29+/m0/s1

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InChIKey

WCUGXWHXIOTFKT-ZUDASOMRSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WCUGXWHXIOTFKT-ZUDASOMRSA-N

(Q105302088)

[(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] benzoate

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Identifiers

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