Geometry & MOs

Info

ID:

432848

PubChem CID:

135172985

Reduced:

N5O8C41H67 (1)

Stoich.:

A5B8C41D67 (1)

Weight, g/mol:

805.475642

ΔHf, kcal/mol:

-372.59

Dipole, Da:

12.33

IP(EA), eV:

 -9.12(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-(2-chlorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1R,4S,6R,7S)-3-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-7-methyl-3-azabicyclo[4.1.0]heptan-4-yl]-2-methylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](C[C@H]2[C@@H]1[C@H]2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations