Geometry & MOs

Info

ID:	188920
PubChem CID:	77786801
Reduced:	BrSO2N4C29H31 (1)
Stoich.:	ABC2D4E29F31 (1)
Weight, g/mol:	424.251464
ΔH_f, kcal/mol:	16.3
Dipole, Da:	4.4
IP(EA), eV:	-8.62(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

17-benzylidene-1-prop-2-enyl-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol

Drug info:

PubChemData

Smile

C1CC2C(CC1Br)N3C=C(C(=O)C4C3C(S2)CC(C4)OCC5=CC=CC6=NNN=C65)CC7=CC=CC=C7

DOS

IR

Vibrations