Geometry & MOs

Info

ID:

333958

PubChem CID:

127252510

Reduced:

O3N4C13H22 (1)

Stoich.:

A3B4C13D22 (1)

Weight, g/mol:

518.281444

ΔHf, kcal/mol:

-113.85

Dipole, Da:

4.92

IP(EA), eV:

 -8.96(0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]butan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=NN1CC(=O)N2C[C@@H](C[C@H]([C@@H](C2)O)N)O)C

DOS

IR

Vibrations