Geometry & MOs

Info

ID:

326803

PubChem CID:

126688228

Reduced:

BrSN2O4C26H29 (1)

Stoich.:

ABC2D4E26F29 (1)

Weight, g/mol:

538.224991

ΔHf, kcal/mol:

-138.99

Dipole, Da:

5.99

IP(EA), eV:

 -8.97(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(13S,15R,17Z)-3-hydroxy-13-methyl-2-nitro-17-prop-2-enoxyimino-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]\2C3C4CCC5=CC(=C(C=C5C4CC[C@@]3(C(=O)/C2=C/O)C)Br)O

DOS

IR

Vibrations