1,4a-dimethyl-6-oxidanyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate; barium(2+)

Systemtic Name: 1,4a-dimethyl-6-oxidanyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate; barium(2+) Openeye Name: barium(2+); 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate CAS Name: barium(2+); 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate IUPAC Name: barium(2+); 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate Traditional Name: barium(2+); 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate Formula: C17H21BaO3+ MolecularWeight: 410.67384

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC12CCCC(C1CCC3=C2C=C(C=C3)O)(C)C(=O)[O-].[Ba+2]

Isomeric SMILES

CC12CCCC(C1CCC3=C2C=C(C=C3)O)(C)C(=O)[O-].[Ba+2]

InChI

InChI=1S/C17H22O3.Ba/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16;/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20);/q;+2/p-1