Geometry & MOs

Info

ID:	392242
PubChem CID:	135013829
Reduced:	BSO2N3H36C47 (1)
Stoich.:	ABC2D3E36F47 (1)
Weight, g/mol:	240.187801
ΔH_f, kcal/mol:	236.65
Dipole, Da:	6.12
IP(EA), eV:	-7.96(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,13R)-heptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane

Drug info:

PubChemData

Smile

B(C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=CC=C2S6)C7=CC=C(C=C7)C)C=C5)C8=CC=C(C=C8)C)N4)C9=CC=C(C=C9)C)(O)O

DOS

IR

Vibrations