calcium 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylate

Systemtic Name: calcium 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylate Openeye Name: calcium 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylate CAS Name: calcium 6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylate IUPAC Name: calcium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate Traditional Name: calcium 6-[3-(1-adamantyl)-4-methoxy-phenyl]-2-naphthoate Formula: C56H54CaO6 MolecularWeight: 863.10236

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)[O-])C45CC6CC(C4)CC(C6)C5.COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)[O-])C45CC6CC(C4)CC(C6)C5.[Ca+2]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)[O-])C45CC6CC(C4)CC(C6)C5.COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)[O-])C45CC6CC(C4)CC(C6)C5.[Ca+2]

InChI

InChI=1S/2C28H28O3.Ca/c2*1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28;/h2*2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30);/q;;+2/p-2