Geometry & MOs

Info

ID:

162223

PubChem CID:

57393985

Reduced:

S2N3O10C28H29 (1)

Stoich.:

A2B3C10D28E29 (1)

Weight, g/mol:

756.0447

ΔHf, kcal/mol:

-303.86

Dipole, Da:

5.41

IP(EA), eV:

 -8.73(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-4-[(5-bromothiophen-2-yl)sulfonylamino]benzamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)OC)OC

DOS

IR

Vibrations