Geometry & MOs

Info

ID:

319067

PubChem CID:

126654428

Reduced:

O5C22H34 (1)

Stoich.:

A5B22C34 (1)

Weight, g/mol:

1111.432749

ΔHf, kcal/mol:

-210.41

Dipole, Da:

5.11

IP(EA), eV:

 -8.54(0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-[(1R)-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]ethyl]phenyl]pyrazol-1-yl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1(CC1)C2=CC=C(C=C2)OCCCOCCCOCC(=O)OC(C)(C)C

DOS

IR

Vibrations