Geometry & MOs

Info

ID:

160959

PubChem CID:

57390363

Reduced:

SCl2N2O4H14C17 (1)

Stoich.:

AB2C2D4E14F17 (1)

Weight, g/mol:

583.20623

ΔHf, kcal/mol:

-77.07

Dipole, Da:

1.73

IP(EA), eV:

 -9.66(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9S,10R,11S,13S,14S,17R)-17-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Drug info:

PubChemData

Smile

CC(CS(=O)(=O)C1=CC=C(C=C1)Cl)(C2=NC(=NO2)C3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations