Structural Complex
Chemical ID: E9T
IUPAC Name: 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2cc(-c3cccc([C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)c3)ccc2c1
InChI: InChI=1S/C26H26/c1-2-5-22-13-24(9-8-21(22)4-1)23-6-3-7-25(14-23)26-15-18-10-19(16-26)12-20(11-18)17-26/h1-9,13-14,18-20H,10-12,15-17H2/t18-,19+,20-,26-
InChI Key: RZMFIOPMZSIIFA-VTTXJZCFSA-N
Physiochemical Descriptor:
Formula: C27 H26 O3
Molecular weight: 398.494
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)/t16-,17+,18-,27-
InChIKey InChI 1.03 LDGIHZJOIQSHPB-HYVKCOOLSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5
SMILES CACTVS 3.385 OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)O
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)O
Feedback Form
Name
Email
Institute
Feedback