(Q105282918)

English

[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[1-Acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate

1 reference

based on heuristic

inferred from SMILES

mass

590.381868688 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₅₄O₈

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canonical SMILES

O=C(OC1OC(O)C2=CC(O)CC3C(C)(CC=C(C=C)C)C(C)C(OC(=O)CCCCCCCCC)C(OCC)C213)C

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isomeric SMILES

C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(=O)CCCCCCCCC)[C@@H](OCC)[C@]23C(=C[C@H](O)C[C@H]12)[C@@H](O)O[C@@H]3OC(C)=O

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found in taxon

Casearia sylvestris

1 reference

stated in

Antitumor principles from Casearia sylvestris Sw.(Flacourtiaceae). Structure elucidation of new clerodane diterpenes by 2-D NMR spectroscopy

Identifiers

InChI

InChI=1S/C34H54O8/c1-8-11-12-13-14-15-16-17-28(37)41-29-23(5)33(7,19-18-22(4)9-2)27-21-25(36)20-26-31(38)42-32(40-24(6)35)34(26,27)30(29)39-10-3/h9,18,20,23,25,27,29-32,36,38H,2,8,10-17,19,21H2,1,3-7H3/b22-18-/t23-,25-,27+,29-,30+,31-,32-,33-,34-/m0/s1

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InChIKey

VAQGUYNWROPZAJ-VERGDMGQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VAQGUYNWROPZAJ-VERGDMGQSA-N

(Q105282918)

[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate

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