(5R,7S)-3-[4-[(5R,7S)-3-carboxylato-1-adamantyl]-3-nitro-phenyl]adamantane-1-carboxylate

Systemtic Name: (5R,7S)-3-[4-[(5R,7S)-3-carboxylato-1-adamantyl]-3-nitro-phenyl]adamantane-1-carboxylate Openeye Name: (5R,7S)-3-[4-[(5R,7S)-3-carboxylato-1-adamantyl]-3-nitro-phenyl]adamantane-1-carboxylate CAS Name: (5R,7S)-3-[4-[(5R,7S)-3-carboxylato-1-adamantyl]-3-nitrophenyl]-1-adamantanecarboxylate IUPAC Name: (5R,7S)-3-[4-[(5R,7S)-3-carboxylato-1-adamantyl]-3-nitrophenyl]adamantane-1-carboxylate Traditional Name: (5R,7S)-3-[4-[(5R,7S)-3-carboxylato-1-adamantyl]-3-nitro-phenyl]adamantane-1-carboxylate Formula: C28H31NO6-2 MolecularWeight: 477.54884

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)C(=O)[O-])C4=CC(=C(C=C4)C56CC7CC(C5)CC(C7)(C6)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)C(=O)[O-])C4=CC(=C(C=C4)C56C[C@H]7C[C@@H](C5)CC(C7)(C6)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C28H33NO6/c30-23(31)27-10-16-3-17(11-27)7-25(6-16,14-27)20-1-2-21(22(5-20)29(34)35)26-8-18-4-19(9-26)13-28(12-18,15-26)24(32)33/h1-2,5,16-19H,3-4,6-15H2,(H,30,31)(H,32,33)/p-2/t16-,17+,18-,19+,25?,26?,27?,28?