Geometry & MOs

Info

ID:	382211
PubChem CID:	134973208
Reduced:	O2C25H32 (1)
Stoich.:	A2B25C32 (1)
Weight, g/mol:	307.126717
ΔH_f, kcal/mol:	-49.83
Dipole, Da:	3.82
IP(EA), eV:	-9.54(0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R,4S)-4-acetamido-1,3-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(C(=O)C2C1[C@@H]3C[C@H]2C=C3)CCCC4C(C5[C@H]6C[C@@H](C5C4=O)C=C6)C

DOS

IR

Vibrations