Geometry & MOs

Info

ID:

322962

PubChem CID:

126671650

Reduced:

ClN9O10C54H62 (1)

Stoich.:

AB9C10D54E62 (1)

Weight, g/mol:

1046.456972

ΔHf, kcal/mol:

-278.74

Dipole, Da:

6.04

IP(EA), eV:

 -8.3(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[2-[[2-[3-[4-[4-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-1,3,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=COC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)OCCCOCCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCC6=CC=C(C=C6)C7=C(N=CO7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl

DOS

IR

Vibrations