(Q105214953)

English

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

1 reference

based on heuristic

inferred from SMILES

mass

476.313789128 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₄₄O₆

0 references

canonical SMILES

O=C(O)CC(=O)OC1CCC2(C)C(C(=CCC2C1(C)C)C)CCC(=CCOC(=O)CC(C)C)C

0 references

isomeric SMILES

CC1=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@]2(C)[C@@H]1CC/C(C)=C/COC(=O)CC(C)C

0 references

found in taxon

Corymbium villosum

1 reference

stated in

Macrolide diterpenes and other ent-labdanes from corymbium villosum

Identifiers

InChI

InChI=1S/C28H44O6/c1-18(2)16-25(31)33-15-13-19(3)8-10-21-20(4)9-11-22-27(5,6)23(12-14-28(21,22)7)34-26(32)17-24(29)30/h9,13,18,21-23H,8,10-12,14-17H2,1-7H3,(H,29,30)/b19-13+/t21-,22-,23+,28-/m1/s1

0 references

InChIKey

PTXFILVMPVEYCP-FHTMGATKSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PTXFILVMPVEYCP-FHTMGATKSA-N

(Q105214953)

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

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