(Q105277291)

English

(1S,4aR,5S,8aR)-5-[(E)-5-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

5-[5-[[7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

542.433510336 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₈O₄

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canonical SMILES

O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(=CCOC3(C)CCCC4(C)CCC(CC34)C(O)(C)C)C

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isomeric SMILES

C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]21

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found in taxon

Cryptomeria japonica

1 reference

stated in

Labdanes from Cryptomeria japonica

Identifiers

InChI

InChI=1S/C35H58O4/c1-24(11-13-27-25(2)12-14-28-33(27,6)18-10-19-34(28,7)30(36)37)16-22-39-35(8)20-9-17-32(5)21-15-26(23-29(32)35)31(3,4)38/h16,26-29,38H,2,9-15,17-23H2,1,3-8H3,(H,36,37)/b24-16+/t26-,27+,28-,29-,32-,33-,34+,35-/m1/s1

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InChIKey

UQJZUXVCXDZBFM-RWVLBVISSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105277291)

(1S,4aR,5S,8aR)-5-[(E)-5-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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