Geometry & MOs

Info

ID:

173184

PubChem CID:

75608077

Reduced:

N7O21C39H51 (1)

Stoich.:

A7B21C39D51 (1)

Weight, g/mol:

788.296361

ΔHf, kcal/mol:

-582.95

Dipole, Da:

5.79

IP(EA), eV:

 -9.55(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[[2-[6-(2,4-dinitroanilino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[2-hydroxy-2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl]amino]-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

Drug info:

PubChemData

Smile

CC1(OC2C(C(OC2O1)C(CN(CC(C3C(C4C(O3)OC(O4)(C)C)NC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])O)CC(C6C(C7C(O6)OC(O7)(C)C)O)O)O)NC8=C(C=C(C=C8)[N+](=O)[O-])[N+](=O)[O-])C

DOS

IR

Vibrations