Geometry & MOs

Info

ID:

128731

PubChem CID:

51055842

Reduced:

N2O6C13H18 (1)

Stoich.:

A2B6C13D18 (1)

Weight, g/mol:

1042.231194

ΔHf, kcal/mol:

-242.75

Dipole, Da:

1.88

IP(EA), eV:

 -10.09(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-2-[[(3aR,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-(3,5-dinitrobenzoyl)amino]-1-[(3aR,5S,6S,6aR)-6-[(3,5-dinitrobenzoyl)amino]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] 3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CC(=O)N3C=CN=C3)O)O)C

DOS

IR

Vibrations