(Q105346764)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3a-(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-1H,2H,3H,5H,10H,11H,13aH-cyclopenta[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

stereoisomer of

[(1S,2R,3aR,5S,6Z,11R,12E,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

2 references

based on heuristic

inferred from InChIKey

1 reference

[(1S,2R,3aR,5S,6Z,11R,12Z,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₆O₇

0 references

canonical SMILES

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

0 references

isomeric SMILES

CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)/C=C/[C@@H](C)C2=O

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/C29H36O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-14,17,19,22-23,25,31H,15-16H2,1-6H3/b13-12+,18-14+/t17-,19-,22+,23-,25+,29-/m1/s1

0 references

InChIKey

YDIBJNYWGGQDRW-PFOOCBIQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YDIBJNYWGGQDRW-PFOOCBIQSA-N

(Q105346764)

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

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