(Q105125835)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

(3a,4,11-Triacetyloxy-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

582.282882924 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

2 references

based on heuristic

inferred from InChIKey

1 reference

[(1S,2S,3aR,4R,5S,6E,11R,12E,13aS)-3a,4,11-triacetyloxy-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

[(1S,2S,3aR,4R,5R,6E,11R,12E,13aS)-3a,4,11-triacetyloxy-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

[(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4,11-triacetyloxy-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

C₃₃H₄₂O₉

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canonical SMILES

O=C(OC1C2C=C(C)C(OC(=O)C)CC(=O)C(C=CC(C)C(OC(=O)C)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](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C

0 references

found in taxon

Euphorbia helioscopia

2 references

stated in

Jatrophane diterpenes from Euphorbia spp. as modulators of multidrug resistance in cancer therapy

stated in

Diterpenes from Euphorbia helioscopia

Identifiers

InChI

InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(37)17-27(39-22(4)34)20(2)16-26-29(41-31(38)25-12-10-9-11-13-25)21(3)18-33(26,42-24(6)36)30(19)40-23(5)35/h9-16,19,21,26-27,29-30H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21+,26-,27+,29-,30+,33+/m0/s1

0 references

InChIKey

JDXJTMWWGZXTGE-QBYOZWCUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JDXJTMWWGZXTGE-QBYOZWCUSA-N

1 reference

2 references

inferred from InChIKey

matched by identifier from

InChIKey

JDXJTMWWGZXTGE-QBYOZWCUSA-N

(Q105125835)

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

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Identifiers

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