Geometry & MOs

Info

ID:

176601

PubChem CID:

76071459

Reduced:

ClON4H27C28 (1)

Stoich.:

ABC4D27E28 (1)

Weight, g/mol:

1060.581584

ΔHf, kcal/mol:

58.96

Dipole, Da:

4.49

IP(EA), eV:

 -8.63(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]cyclohexyl] (2S)-6-amino-2-[[(2S)-3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]hexanoate

Drug info:

PubChemData

Smile

C1CC2=C(N(N=C2C1)C3=CC=CC=C3)NC(=O)NC(CC4=CC=CC=C4)CC5=CC=CC=C5Cl

DOS

IR

Vibrations