Geometry & MOs

Info

ID:

214665

PubChem CID:

85083371

Reduced:

ClN2O4C33H47 (1)

Stoich.:

AB2C4D33E47 (1)

Weight, g/mol:

571.330261

ΔHf, kcal/mol:

-167.48

Dipole, Da:

2.81

IP(EA), eV:

 -9.3(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

benzylidene-(2-chloro-1-hydroxyethenyl)-[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]azanium

Drug info:

PubChemData

Smile

CC(CCC(=O)N[N+](=CC1=CC=CC=C1)C(=CCl)[O-])C2CCC3C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C

DOS

IR

Vibrations