(Q105267400)

English

(10R)-2,2,9beta-Trimethyl-5abeta-(isobutyryloxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzooxepin-4beta,5alpha,6beta,7beta,9,10-hexaol 4-(2-methylpropionate)6,7,10-triacetate 5-benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4,5,12-Triacetyloxy-2-hydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

704.304406216 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₄₈O₁₄

0 references

canonical SMILES

O=C(OC1C(OC(=O)C(C)C)C2C(OC(=O)C)C3(OC2(C)C)C(O)(C)CC(OC(=O)C)C(OC(=O)C)C13COC(=O)C(C)C)C=4C=CC=CC4

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isomeric SMILES

CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@H](OC(=O)c4ccccc4)[C@]2(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@H]3OC(C)=O

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found in taxon

Celastrus angulatus

2 references

stated in

Two New Sesquiterpene Polyol Esters from Celastrus angulatus

stated in

Five new insecticidal sesquiterpenoids from Celastrus angulatus

Identifiers

InChI

InChI=1S/C36H48O14/c1-18(2)30(40)44-17-35-27(46-21(6)38)24(45-20(5)37)16-34(10,43)36(35)28(47-22(7)39)25(33(8,9)50-36)26(48-31(41)19(3)4)29(35)49-32(42)23-14-12-11-13-15-23/h11-15,18-19,24-29,43H,16-17H2,1-10H3/t24-,25+,26+,27-,28+,29-,34-,35-,36-/m0/s1

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InChIKey

TYLUOCMJAUPHRG-NAPMYBKZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

TYLUOCMJAUPHRG-NAPMYBKZSA-N

1 reference

(Q105267400)

(10R)-2,2,9beta-Trimethyl-5abeta-(isobutyryloxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzooxepin-4beta,5alpha,6beta,7beta,9,10-hexaol 4-(2-methylpropionate)6,7,10-triacetate 5-benzoate

Statements

Identifiers

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