Geometry & MOs

Info

ID:	134412
PubChem CID:	51693163
Reduced:	O4C30H45 (1)
Stoich.:	A4B30C45 (1)
Weight, g/mol:	343.199488
ΔH_f, kcal/mol:	-169.65
Dipole, Da:	3.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782943
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4S)-3-hydroxy-6-[[(E,2S,3R)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid

Drug info:

PubChemData

Smile

C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)/C(=O)[O-]

DOS

IR

Vibrations