(Q105203862)

English

3-O-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-[(E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate

chemical compound

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type of chemical entity

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subclass of

3-O-[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 1-O-[5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] propanedioate

1 reference

based on heuristic

inferred from SMILES

mass

648.511760656 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₃H₆₈O₄

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canonical SMILES

O=C(OCC=C(C)CCC1C(=CCC2C(C)(C)CCCC12C)C)CC(=O)OCC=C(C)CCC3(C)C(C)CCC4(C(=CCCC43)C)C

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isomeric SMILES

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

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found in taxon

Parentucellia latifolia

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stated in

Terpenoid compounds from Parentucellia latifolia

Identifiers

InChI

InChI=1S/C43H68O4/c1-30(15-17-35-32(3)16-18-36-40(6,7)23-12-24-43(35,36)10)21-27-46-38(44)29-39(45)47-28-22-31(2)19-25-41(8)34(5)20-26-42(9)33(4)13-11-14-37(41)42/h13,16,21-22,34-37H,11-12,14-15,17-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36+,37+,41+,42+,43-/m1/s1

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InChIKey

OZJBEUHJCWOKKL-SELSYRRVSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105203862)

3-O-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-[(E)-5-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] propanedioate

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