Geometry & MOs

Info

ID:

170264

PubChem CID:

75214581

Reduced:

SN6O6H30C31 (1)

Stoich.:

AB6C6D30E31 (1)

Weight, g/mol:

661.366176

ΔHf, kcal/mol:

-13.33

Dipole, Da:

14.89

IP(EA), eV:

 -9.25(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

28-cyclohexyl-10,13-dimethyl-9,9-dioxo-21-(piperidin-1-ylmethyl)-19-oxa-9lambda6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C=C2C(=O)N(C(=O)S2)CCCCCCNC(=O)C3=CC=CC=C3NC4=CC=C(C5=NON=C45)[N+](=O)[O-]

DOS

IR

Vibrations