(Q105306757)

English

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

chemical compound

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instance of

type of chemical entity

0 references

subclass of

[1,3,10-Triacetyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

1 reference

based on heuristic

inferred from SMILES

mass

576.293447608 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3,10-triacetyloxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₄O₁₀

0 references

canonical SMILES

O=C(OC1OC(OC(=O)C)C23C1=CC(OC)CC2C(C)(CC=C(C=C)C)C(C)C(OC(=O)CCC)C3OC(=O)C)C

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isomeric SMILES

C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(=O)CCC)[C@@H](OC(C)=O)[C@]23C(=C[C@H](OC)C[C@H]12)[C@@H](OC(C)=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/C31H44O10/c1-10-12-25(35)40-26-18(4)30(8,14-13-17(3)11-2)24-16-22(36-9)15-23-28(38-20(6)33)41-29(39-21(7)34)31(23,24)27(26)37-19(5)32/h11,13,15,18,22,24,26-29H,2,10,12,14,16H2,1,3-9H3/b17-13-/t18-,22-,24+,26-,27+,28-,29-,30-,31-/m0/s1

0 references

InChIKey

WJFSBKDDKDZRMR-UDROXBBMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WJFSBKDDKDZRMR-UDROXBBMSA-N

(Q105306757)

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

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Identifiers

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