Geometry & MOs

Info

ID:	180804
PubChem CID:	76688333
Reduced:	SN2O2C25H30 (1)
Stoich.:	AB2C2D25E30 (1)
Weight, g/mol:	487.312015
ΔH_f, kcal/mol:	-21.57
Dipole, Da:	3.82
IP(EA), eV:	-8.62(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-6-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl)sulfanyl]-N-methylhexanamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)CC(=O)C(C)C(C)(C)SCC2=CC=C(C=C2)OC)C3=CC=CC=C3

DOS

IR

Vibrations