Geometry & MOs

Info

ID:	176217
PubChem CID:	76012740
Reduced:	NSO3H15C19 (1)
Stoich.:	ABC3D15E19 (1)
Weight, g/mol:	543.392374
ΔH_f, kcal/mol:	-44.16
Dipole, Da:	5.24
IP(EA), eV:	-8.67(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-2-[(10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl)amino]propanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=CC2=CC=C(C=C2)C=C3C(=O)NC(=O)S3

DOS

IR

Vibrations