(Q105222422)

English

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

chemical compound

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type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

584.44407502 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₆₀O₅

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canonical SMILES

O=C(OCC=C(C)CCC1C(=C)CCC2C(C(=O)OC3(C)CCCC4(C)CCC(CC34)C(O)(C)C)(C)CCCC12C)C

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isomeric SMILES

C=C1CC[C@H]2[C@@](C)(C(=O)O[C@]3(C)CCC[C@]4(C)CC[C@@H](C(C)(C)O)C[C@H]43)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(C)=O

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found in taxon

Cryptomeria japonica

1 reference

stated in

Labdanes from Cryptomeria japonica

Identifiers

InChI

InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1

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InChIKey

QIVLWPIJESKEMW-JHJDZIRVSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105222422)

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

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