Geometry & MOs

Info

ID:

432650

PubChem CID:

135172786

Reduced:

FSN7O11C47H74 (1)

Stoich.:

ABC7D11E47F74 (1)

Weight, g/mol:

805.475642

ΔHf, kcal/mol:

-575.57

Dipole, Da:

5.45

IP(EA), eV:

 -9.28(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-(2-chlorophenyl)-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]propanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2F)C(=O)O)OC)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)CC(C3=O)SCN

DOS

IR

Vibrations