Geometry & MOs

Info

ID:

446090

PubChem CID:

135272307

Reduced:

N6O15C46H60 (1)

Stoich.:

A6B15C46D60 (1)

Weight, g/mol:

891.451739

ΔHf, kcal/mol:

-570.71

Dipole, Da:

3.9

IP(EA), eV:

 -9.43(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(3aS)-4-[[(9S)-7-(6-ethyl-3,5-dimethyloxan-2-yl)oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-7-(phenylmethoxycarbonylamino)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]carbamate

Drug info:

PubChemData

Smile

CC1C[C@H]2C(C3C(C(O2)OC4C([C@H](C(C(O4)CO)C)N=[N+]=[N-])O)N(C(=O)O3)C)OC1OC5[C@H]6C(C(CC5NC(=O)OCC7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8)OC9(O6)CCCCC9

DOS

IR

Vibrations