Geometry & MOs

Info

ID:	218692
PubChem CID:	85089814
Reduced:	S2N6O7C18H20 (1)
Stoich.:	A2B6C7D18E20 (1)
Weight, g/mol:	496.224974
ΔH_f, kcal/mol:	-172.76
Dipole, Da:	6.96
IP(EA), eV:	-9.36(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzoyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) benzoate

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)OCC2=C(N3C(C(C3=O)NC(=O)C(=NO)C4=CSC(=N4)N)SC2)C(=O)O

DOS

IR

Vibrations