Geometry & MOs

Info

ID:

310573

PubChem CID:

126582537

Reduced:

S2N3H23C44 (1)

Stoich.:

A2B3C23D44 (1)

Weight, g/mol:

430.381081

ΔHf, kcal/mol:

253.28

Dipole, Da:

5.65

IP(EA), eV:

 -8.42(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=C(C=CC=C4C5=CC6=C(C=C5)SC7=C6C8=C(C=C7)C9=C(S8)C=CC(=C9)C1=CC=C(C=C1)C#N)C#N

DOS

IR

Vibrations