Geometry & MOs

Info

ID:

322978

PubChem CID:

126671670

Reduced:

SO3N4C23H26 (1)

Stoich.:

AB3C4D23E26 (1)

Weight, g/mol:

951.3327

ΔHf, kcal/mol:

-44.64

Dipole, Da:

11.13

IP(EA), eV:

 -9.22(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2R)-2-[3-[5-[[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]pentoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)C2=N[C@H](C3=NN=C(N3C4=C2C(=C(S4)C)C)C)CC(=O)O

DOS

IR

Vibrations