Geometry & MOs

Info

ID:

432257

PubChem CID:

135172389

Reduced:

N14O19C92H100 (1)

Stoich.:

A14B19C92D100 (1)

Weight, g/mol:

1113.58338

ΔHf, kcal/mol:

-216.92

Dipole, Da:

4.48

IP(EA), eV:

 -8.11(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[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]ethyl]piperazin-1-yl]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

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCCOCCN4CCN(CC4)CCOC5=C6COC/C=C/COCC7=CC(=CC=C7)C8=NC(=NC=C8)N(C(=C6)C=C5)C9/C=C/COCC1=C(C=CC(=C1)NC1=NC=CC(=N1)C1=CC=CC(=C1)CO9)OCCN1CCN(CC1)CCOCCOCCOC1=CC=CC2=C1C(=O)N(C2=O)C1CCC(=O)NC1=O

DOS

IR

Vibrations