3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate

Systemtic Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate Openeye Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate CAS Name: 3-[[6-ethyl-5-(4-hydroxyphenyl)-2-benzo[b][1]benzoxepinyl]oxy]propane-1,2-diol hydrate IUPAC Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate Traditional Name: 3-[6-ethyl-5-(4-hydroxyphenyl)benzo[b][1]benzoxepin-2-yl]oxypropane-1,2-diol hydrate Formula: C100H98O21 MolecularWeight: 1635.83552

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.O

Isomeric SMILES

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)OC3=CC=CC=C31)C4=CC=C(C=C4)O.O

InChI

InChI=1S/4C25H24O5.H2O/c4*1-2-20-21-5-3-4-6-23(21)30-24-13-19(29-15-18(28)14-26)11-12-22(24)25(20)16-7-9-17(27)10-8-16;/h4*3-13,18,26-28H,2,14-15H2,1H3;1H2