(Q105384947)

English

[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-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

chemical compound

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type of chemical entity

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1 reference

[1,9-Diacetyloxy-3-butanoyloxy-10-hydroxy-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

based on heuristic

inferred from SMILES

mass

604.324747736 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,3S,5S,6aR,7S,8R,9R,10S,10aS)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₈O₁₀

0 references

canonical SMILES

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

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isomeric SMILES

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

0 references

found in taxon

Casearia membranacea

2 references

stated in

Cytotoxic clerodane diterpenoids from Casearia membranacea

stated in

New cytotoxic clerodane diterpenoids from the leaves and twigs of Casearia membranacea

Identifiers

InChI

InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3/t19-,20+,23-,25-,27-,28-,30-,31+,32+,33+/m1/s1

0 references

InChIKey

ZWHARZIRGKBMPI-YUMHVEQASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ZWHARZIRGKBMPI-YUMHVEQASA-N

(Q105384947)

[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-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

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