Geometry & MOs

Info

ID:

214766

PubChem CID:

85083605

Reduced:

SCl2O3N5C29H35 (1)

Stoich.:

AB2C3D5E29F35 (1)

Weight, g/mol:

604.230847

ΔHf, kcal/mol:

-71.53

Dipole, Da:

3.69

IP(EA), eV:

 -8.36(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6,7-dihydroxy-8-(hydroxymethyl)-2,18-dimethyl-5-oxo-14-phenyl-16-propan-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Drug info:

PubChemData

Smile

CC(C)N(C)C1CCC(C(C1)CS(=O)(=O)C2=CC=CC=C2)N3CCC(C3=O)NC4=NC(=NC5=C4C=C(C=C5)Cl)Cl

DOS

IR

Vibrations