Geometry & MOs

Info

ID:

446100

PubChem CID:

135272367

Reduced:

N4O17C50H58 (1)

Stoich.:

A4B17C50D58 (1)

Weight, g/mol:

944.369132

ΔHf, kcal/mol:

-683.0

Dipole, Da:

4.53

IP(EA), eV:

 -9.7(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8R,8aS)-6-[[(9S)-12-[(2R)-2-hydroxy-3-methyl-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-1H-pyrano[3,2-d][1,3]oxazin-8-yl] benzoate

Drug info:

PubChemData

Smile

CC1C[C@H]2C(C3C(C(O2)OC4C[C@H]([C@H]5C(O4)COC(=O)N5)OC(=O)C6=CC=CC=C6)N(C(=O)O3)C)OC1OC7[C@@H](C(C(CC7NC(=O)OCC8=CC=CC=C8)NC(=O)OCC9=CC=CC=C9)C)OC(=O)C

DOS

IR

Vibrations