3-(6-ethyl-5-phenyl-benzo[b][1]benzothiepin-2-yl)oxypropane-1,2-diol; propan-2-ol

Systemtic Name: 3-(6-ethyl-5-phenyl-benzo[b][1]benzothiepin-2-yl)oxypropane-1,2-diol; propan-2-ol Openeye Name: 3-(6-ethyl-5-phenyl-benzo[b][1]benzothiepin-2-yl)oxypropane-1,2-diol; propan-2-ol CAS Name: 3-[(6-ethyl-5-phenyl-2-benzo[b][1]benzothiepinyl)oxy]propane-1,2-diol; 2-propanol IUPAC Name: 3-(6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-yl)oxypropane-1,2-diol; propan-2-ol Traditional Name: 3-(6-ethyl-5-phenyl-benzo[b][1]benzothiepin-2-yl)oxypropane-1,2-diol; propan-2-ol Formula: C53H56O7S2 MolecularWeight: 869.13754

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SC3=CC=CC=C31)C4=CC=CC=C4.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SC3=CC=CC=C31)C4=CC=CC=C4.CC(C)O

Isomeric SMILES

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SC3=CC=CC=C31)C4=CC=CC=C4.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SC3=CC=CC=C31)C4=CC=CC=C4.CC(C)O

InChI

InChI=1S/2C25H24O3S.C3H8O/c2*1-2-20-21-10-6-7-11-23(21)29-24-14-19(28-16-18(27)15-26)12-13-22(24)25(20)17-8-4-3-5-9-17;1-3(2)4/h2*3-14,18,26-27H,2,15-16H2,1H3;3-4H,1-2H3