Geometry & MOs

Info

ID:	45030
PubChem CID:	10507372
Reduced:	BrClO2N5C27H33 (1)
Stoich.:	ABC2D5E27F33 (1)
Weight, g/mol:	575.200275
ΔH_f, kcal/mol:	-44.55
Dipole, Da:	4.04
IP(EA), eV:	-8.96(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-acetamido-3-[3-[2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]phenyl]propanoate

Drug info:

PubChemData

Smile

CNC(=O)N1CCC(CC1)CC(=O)N2CCN(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4)Cl

DOS

IR

Vibrations