Geometry & MOs

Info

ID:

314040

PubChem CID:

126619888

Reduced:

ClS2O8N10C58H65 (1)

Stoich.:

AB2C8D10E58F65 (1)

Weight, g/mol:

1170.458629

ΔHf, kcal/mol:

-184.37

Dipole, Da:

6.73

IP(EA), eV:

 -8.64(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5S)-1-[(2S)-2-[2-[4-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-2-methylphenoxy]prop-2-enoylamino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC6=C(CC5)OC(=C6)C(=O)N[C@H](C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)C9=C(N=CS9)C)OC(=O)CCN)C(C)(C)C)C1=CC=C(C=C1)Cl)C

DOS

IR

Vibrations