(Q104910135)

English

[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[1,3-Diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

1 reference

1 reference

588.329833116 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₈O₉

0 references

canonical SMILES

O=C(OC1OC(OC(=O)C)C23C1=CC(OC(=O)C(C)CC)CC2C(C)(CCC(=C)C=C)C(C)CC3OC(=O)CCC)C

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isomeric SMILES

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

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found in taxon

Casearia membranacea

1 reference

stated in

Cytotoxic clerodane diterpenoids from Casearia membranacea

Identifiers

InChI

InChI=1S/C33H48O9/c1-10-13-28(36)41-27-16-21(6)32(9,15-14-19(4)11-2)26-18-24(40-29(37)20(5)12-3)17-25-30(38-22(7)34)42-31(33(25,26)27)39-23(8)35/h11,17,20-21,24,26-27,30-31H,2,4,10,12-16,18H2,1,3,5-9H3/t20-,21-,24+,26+,27+,30+,31-,32-,33-/m0/s1

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InChIKey

AELPJSZDZHHLQC-MDIFQEMOSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AELPJSZDZHHLQC-MDIFQEMOSA-N

1 reference

(Q104910135)

[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate

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