Geometry & MOs

Info

ID:

45018

PubChem CID:

10507234

Reduced:

O3N5H10C13 (2)

Stoich.:

A3B5C10D13 (2)

Weight, g/mol:

568.395017

ΔHf, kcal/mol:

162.62

Dipole, Da:

8.75

IP(EA), eV:

 -9.24(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,5R,6R,9S,10R,13S,18R,20R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CC=C(O2)C3=NN=C(N3N)CCC4=NN=C(N4N)C5=CC=C(O5)C6=CC=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations