Geometry & MOs

Info

ID:

17646

PubChem CID:

509615

Reduced:

S2N5O8C32H45 (1)

Stoich.:

A2B5C8D32E45 (1)

Weight, g/mol:

691.270956

ΔHf, kcal/mol:

-256.32

Dipole, Da:

6.96

IP(EA), eV:

 -9.34(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]amino]-N,N-dimethylethanamine oxide

Drug info:

PubChemData

Smile

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NCC[N+](C)(C)[O-]

DOS

IR

Vibrations