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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

C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCC4=COC=C4

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

Molecular Formula C20H28O4
Molecular Weight 332.4339
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
AP086P88M4
Record Status Validated (UNII)
Record Version