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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H28O4
Molecular Weight 332.4339
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MARRUBIIN

SMILES

[H][C@]12C[C@@H](C)[C@](O)(CCC3=COC=C3)[C@@]4(C)CCC[C@](C)(C(=O)O1)[C@]24[H]

InChI

InChIKey=HQLLRHCTVDVUJB-OBHOOXMTSA-N
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1

HIDE SMILES / InChI

Approval Year