Geometry & MOs

Info

ID:	44128
PubChem CID:	10500949
Reduced:	O2N6C21H28 (1)
Stoich.:	A2B6C21D28 (1)
Weight, g/mol:	396.16066
ΔH_f, kcal/mol:	-19.16
Dipole, Da:	2.75
IP(EA), eV:	-8.1(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aR,6aS,7R,9aR,9bS)-3,9a-dihydroxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC(C)C(=O)NC1=NC(=NC(=N1)/C=C/C2=CC=C(C=C2)N(C)C)NC(=O)C(C)C

DOS

IR

Vibrations