(Q105255499)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

534.282882924 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₉H₄₂O₉

0 references

canonical SMILES

O=C(OC1OC(OC(=O)CCC)C2=CC(OC)CC3C21C(OC(=O)C)C(O)C(C)C3(C)CC=C(C=C)C)C

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isomeric SMILES

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

0 references

found in taxon

Casearia sylvestris

1 reference

stated in

Casearin X exhibits cytotoxic effects in leukemia cells triggered by apoptosis.

Identifiers

InChI

InChI=1S/C29H42O9/c1-9-11-23(32)37-26-21-14-20(34-8)15-22-28(7,13-12-16(3)10-2)17(4)24(33)25(35-18(5)30)29(21,22)27(38-26)36-19(6)31/h10,12,14,17,20,22,24-27,33H,2,9,11,13,15H2,1,3-8H3/b16-12-/t17-,20+,22+,24-,25+,26+,27-,28-,29-/m1/s1

0 references

InChIKey

SLPUISRFGANXBA-RVLVUDRFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SLPUISRFGANXBA-RVLVUDRFSA-N

(Q105255499)

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

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