Geometry & MOs

Info

ID:

432376

PubChem CID:

135172509

Reduced:

ClO4N8C40H49 (1)

Stoich.:

AB4C8D40E49 (1)

Weight, g/mol:

1133.561976

ΔHf, kcal/mol:

-104.21

Dipole, Da:

1.03

IP(EA), eV:

 -8.71(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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=C(C=CC=C1NC(=O)C2=NC3=C(N2C)CCN(C3)CC4(CCCC4)CCCC(=O)O)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)C)Cl

DOS

IR

Vibrations