Geometry & MOs

Info

ID:

326785

PubChem CID:

126688197

Reduced:

SN3O3C28H35 (1)

Stoich.:

AB3C3D28E35 (1)

Weight, g/mol:

558.214821

ΔHf, kcal/mol:

-66.42

Dipole, Da:

1.35

IP(EA), eV:

 -8.87(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-2-nitro-3-oxo-7,8,9,10,11,12,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-1-yl]amino]oxyacetic acid

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)CC[C@@H]2C/C(=N/OCC=C)/[C@@]3(C2C4CCC5=C(C4CC3)C=CC(=C5)O)C

DOS

IR

Vibrations