(Q105216609)

English

3-[[(2S,4aR,5R,8aS)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3-[[5-(5-Acetyloxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

434.266838936 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

3-[[(2S,4aS,5R,8aS)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₈O₆

0 references

canonical SMILES

O=C(OCC=C(C)CCC1C(=CCC2C(C)(C)C(OC(=O)CC(=O)O)CCC12C)C)C

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isomeric SMILES

CC(=O)OC/C=C(\C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@]12C

0 references

found in taxon

Corymbium villosum

1 reference

stated in

Macrolide diterpenes and other ent-labdanes from corymbium villosum

Identifiers

InChI

InChI=1S/C25H38O6/c1-16(12-14-30-18(3)26)7-9-19-17(2)8-10-20-24(4,5)21(11-13-25(19,20)6)31-23(29)15-22(27)28/h8,12,19-21H,7,9-11,13-15H2,1-6H3,(H,27,28)/b16-12+/t19-,20-,21+,25-/m1/s1

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InChIKey

PYIYBLNMVYLVPA-LVRFWSOSSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PYIYBLNMVYLVPA-LVRFWSOSSA-N

(Q105216609)

3-[[(2S,4aR,5R,8aS)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-3-oxopropanoic acid

Statements

Identifiers

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