Geometry & MOs

Info

ID:

323002

PubChem CID:

126671702

Reduced:

S2O8N9C57H69 (1)

Stoich.:

A2B8C9D57E69 (1)

Weight, g/mol:

1049.385879

ΔHf, kcal/mol:

-213.02

Dipole, Da:

8.98

IP(EA), eV:

 -8.21(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-[3-[(2S)-1-[[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]propan-2-yl]oxy-5-fluorophenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(C3=NN=C(N3C4=C2C(=C(S4)C)C)C)CC(=O)NC5=CC=C(C=C5)OCCCOCCCOCC(=O)NC(C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C

DOS

IR

Vibrations