Geometry & MOs

Info

ID:

432654

PubChem CID:

135172790

Reduced:

FN5O8C41H66 (1)

Stoich.:

AB5C8D41E66 (1)

Weight, g/mol:

789.505192

ΔHf, kcal/mol:

-426.97

Dipole, Da:

9.54

IP(EA), eV:

 -9.14(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2R,3R,4S)-5-(2,3-dimethylcycloprop-2-en-1-yl)-3-methoxy-4-[[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]-2-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC(=CC=C3)F)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