(Q105005572)

English

[(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9-diacetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

(4,9-diacetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl) benzoate

1 reference

based on heuristic

inferred from SMILES

mass

542.287968304 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,2R,3aR,4R,5R,6Z,9S,11S,12E,13aR)-4,9-diacetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₂O₈

0 references

canonical SMILES

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

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isomeric SMILES

CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]21O

0 references

found in taxon

Euphorbia helioscopia

2 references

stated in

Cytotoxic diterpenoids from Euphorbia helioscopia

stated in

Diterpenes from Euphorbia helioscopia

Identifiers

InChI

InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(37-21(4)32)16-25(34)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1

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InChIKey

GAQMOGICQDOKHD-OWVGVDTNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GAQMOGICQDOKHD-OWVGVDTNSA-N

1 reference

NMRShiftDB structure ID

20175906

1 reference

matched by identifier from

InChIKey

GAQMOGICQDOKHD-OWVGVDTNSA-N

(Q105005572)

[(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9-diacetyloxy-3a,11-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

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Identifiers

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