Geometry & MOs

Info

ID:

326802

PubChem CID:

126688227

Reduced:

SN3O5C31H43 (1)

Stoich.:

AB3C5D31E43 (1)

Weight, g/mol:

544.10314

ΔHf, kcal/mol:

-183.65

Dipole, Da:

5.21

IP(EA), eV:

 -8.79(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(13S,15S,16E)-2-bromo-3-hydroxy-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)CC[C@H]2CC[C@@]3(C2C4CCC5=CC(=O)C(=C(C5C4CC3)NOCC(=O)O)C(C)(C)C)C

DOS

IR

Vibrations