(Q105236567)

English

(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-bis(acetyloxy)-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,4H,5H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

(3a,11-Diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl) benzoate

1 reference

based on heuristic

inferred from SMILES

mass

540.27231824 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2R,3aS,4S,5R,6Z,11R,12E,13aS)-3a,11-diacetyloxy-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₀O₈

0 references

canonical SMILES

O=C(OC1C2C=C(C)C(OC(=O)C)CC(=O)C(C=CC(C)C(O)C2(OC(=O)C)CC1C)(C)C)C=3C=CC=CC3

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isomeric SMILES

CC(=O)O[C@@H]1CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C

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found in taxon

Euphorbia helioscopia

2 references

stated in

Cytotoxic diterpenoids from Euphorbia helioscopia

stated in

Diterpenes from Euphorbia helioscopia

Identifiers

InChI

InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,28(18)35)39-22(5)33/h8-15,18,20,24-25,27-28,35H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24+,25-,27+,28-,31-/m1/s1

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InChIKey

RHPFLGFCKKCWKG-QWRFVLAXSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105236567)

(1S,2R,3aR,4R,5R,11R,13aS)-3a,11-bis(acetyloxy)-4-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,4H,5H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

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Identifiers

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