Geometry & MOs

Info

ID:

16924

PubChem CID:

480161

Reduced:

SN3O4C32H45 (1)

Stoich.:

AB3C4D32E45 (1)

Weight, g/mol:

567.313078

ΔHf, kcal/mol:

-176.96

Dipole, Da:

3.72

IP(EA), eV:

 -8.64(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4aS,8aS)-N-tert-butyl-2-[(3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)C(CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

DOS

IR

Vibrations