marrubiin

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InChI :InChI=1/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
Std.InChI: 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
InChIKey :HQLLRHCTVDVUJB-OBHOOXMTBP
Std.InChIKey: HQLLRHCTVDVUJB-OBHOOXMTSA-N
SMILES :C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCc4ccoc4)O)C)(C(=O)O2)C
MDL: MFCD08461003
Molar Refractivity :90.10 ± 0.3 cm3 (est)
Parachor :736.7 ± 6.0 cm3 (est)
Index of Refraction :1.537 ± 0.02 (est)
Surface Tension :42.5 ± 3.0 dyne/cm (est)
Density :1.152 ± 0.06 g/cm3 (est)
Polarizability :35.72 ± 0.5 10-24cm3 (est)