Geometry & MOs

Info

ID:

214664

PubChem CID:

85083370

Reduced:

ClSN4O4C29H35 (1)

Stoich.:

ABC4D4E29F35 (1)

Weight, g/mol:

570.322436

ΔHf, kcal/mol:

-173.07

Dipole, Da:

5.92

IP(EA), eV:

 -9.0(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[benzylidene-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]azaniumyl]-2-chloroethenolate

Drug info:

PubChemData

Smile

C1CSC2=CC=CC=C2N(C1=O)CCCC(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NCC(CN)O.Cl

DOS

IR

Vibrations