1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate; barium(2+)

Systemtic Name: 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate; barium(2+) Openeye Name: barium(2+); 7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate CAS Name: 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate; barium(2+) IUPAC Name: 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate; barium(2+) Traditional Name: barium(2+); 7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylate Formula: C40H58BaO4 MolecularWeight: 740.21312

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)[O-])C.CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)[O-])C.[Ba+2]

Isomeric SMILES

CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)[O-])C.CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)[O-])C.[Ba+2]

InChI

InChI=1S/2C20H30O2.Ba/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*12-13,17H,5-11H2,1-4H3,(H,21,22);/q;;+2/p-2