Geometry & MOs

Info

ID:

394530

PubChem CID:

135023145

Reduced:

N2O13C30H43 (1)

Stoich.:

A2B13C30D43 (1)

Weight, g/mol:

610.262541

ΔHf, kcal/mol:

-454.21

Dipole, Da:

2.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.833870

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,6S,9R,17R)-6,7,8-trimethoxy-13-oxo-19-phenyl-2,5,10,14,18,20,23-heptaoxatetracyclo[13.8.0.04,9.017,22]tricosan-16-yl] 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OC1[C@H]2C(COC(O2)C3=CC=CC=C3)O[C@H](C1O/C(=C\[N+]#N)/O)OCC4[C@H](C(C([C@H](O4)OC)OC)OC)OC

DOS

IR

Vibrations