(Q105208344)

English

[(1R,2R,3R,4S,5S,7R,9S,12R,15R,16R)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

(1R,2R,3R,4S,5S,12R,15R,16R)-4,15-bis(acetyloxy)-1-[(acetyloxy)methyl]-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate

1 reference

based on heuristic

inferred from SMILES

[4,15-Diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

612.2570621 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₀O₁₁

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canonical SMILES

O=C(OC1C2C(OC(=O)C)C(C)CC2(O)C(=O)C3(OC(C)(C)C4C=CC(OC(=O)C)C1(COC(=O)C)C43)C)C=5C=CC=CC5

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isomeric SMILES

CC(=O)OC[C@@]12[C@H](OC(C)=O)C=C[C@@H]3[C@H]1[C@](C)(OC3(C)C)C(=O)[C@@]1(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)c1ccccc1

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found in taxon

Euphorbia cheiradenia

1 reference

stated in

Chemistry and biological activity of secondary metabolites in Euphorbia from Iran

Identifiers

InChI

InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)42-20(4)36)27(43-28(37)21-11-9-8-10-12-21)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22+,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1

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InChIKey

PGEIXGCPAXFUOK-PAXWCREGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PGEIXGCPAXFUOK-PAXWCREGSA-N

(Q105208344)

[(1R,2R,3R,4S,5S,7R,9S,12R,15R,16R)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

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