(Q105276392)

English

[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-10-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-9-yl] butanoate

chemical compound

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instance of

type of chemical entity

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subclass of

1,3-bis(acetyloxy)-10-hydroxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dien-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-9-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,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-10-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-9-yl] butanoate

2 references

based on heuristic

inferred from InChIKey

1 reference

C₂₉H₄₂O₉

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)C3O)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](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

2 references

stated in

Optimisation of conditions for the extraction of casearins fromCasearia sylvestris using response surface methodology

stated in

New antitumor principles, casearins A-F, for Casearia sylvestris Sw. (Flacourtiaceae)

Identifiers

InChI

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

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InChIKey

UOIYIHSDINFKRJ-RVLVUDRFSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105276392)

[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-10-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-9-yl] butanoate

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Identifiers

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