Geometry & MOs

Info

ID:

432709

PubChem CID:

135172846

Reduced:

ClN5O8C41H66 (1)

Stoich.:

AB5C8D41E66 (1)

Weight, g/mol:

642.350467

ΔHf, kcal/mol:

-381.38

Dipole, Da:

4.16

IP(EA), eV:

 -9.02(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,15S)-2,7,13,18-tetramethyl-4-[(4-methylsulfanylphenyl)methyl]-15-[(4-propan-2-ylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),2,6,8(24),9,11,13,17,19(23),20-decaene

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC(=CC=C3)Cl)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

DOS

IR

Vibrations