Geometry & MOs

Info

ID:

178451

PubChem CID:

76331380

Reduced:

N2O4H30C39 (1)

Stoich.:

A2B4C30D39 (1)

Weight, g/mol:

1101.891028

ΔHf, kcal/mol:

-67.21

Dipole, Da:

2.92

IP(EA), eV:

 -9.48(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4aR,6R,7R,8S,8aR)-6-[[(3aR,4S,9R,9aR)-9-[3,5-dimethoxy-4-(2,2,2-trichloroethoxycarbonyloxy)phenyl]-6,7-dihydroxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyl-7-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate

Drug info:

PubChemData

Smile

C1=CC=C2C3C4C(C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CCCN6C(=O)C7C(C6=O)C8C9=CC=CC=C9C7C1=CC=CC=C81

DOS

IR

Vibrations