Geometry & MOs

Info

ID:

319107

PubChem CID:

126654848

Reduced:

O8N9C58H71 (1)

Stoich.:

A8B9C58D71 (1)

Weight, g/mol:

1053.547646

ΔHf, kcal/mol:

-214.68

Dipole, Da:

7.28

IP(EA), eV:

 -8.24(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[4-[1-[[2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethyl]phenyl]pyridin-2-yl]oxyethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-2,4-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(C1)N3C(=NN=C3C(N=C2C4=CC=C(C=C4)C)CC(=O)NC5=CC=C(C=C5)OCCCOCCCOCC(=O)N[C@H](C(=O)N6CC(C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(C=CN8)C)O)C(C)(C)C)C)C

DOS

IR

Vibrations