Geometry & MOs

Info

ID:

416250

PubChem CID:

135089262

Reduced:

ClSN5O6C33H44 (1)

Stoich.:

ABC5D6E33F44 (1)

Weight, g/mol:

662.379183

ΔHf, kcal/mol:

-264.31

Dipole, Da:

3.85

IP(EA), eV:

 -8.86(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6R,9S,12S,18R)-12-benzyl-3,9,10-trimethyl-16-(3-methylbutanoyl)-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)CCCNC(=O)[C@@H](NC(=O)C1)CC3=CC=C(C=C3)O)NC(=O)C4=C(C=CS4)Cl)C(C)C

DOS

IR

Vibrations