Geometry & MOs

Info

ID:

17645

PubChem CID:

509614

Reduced:

S2N5O8C33H43 (1)

Stoich.:

A2B5C8D33E43 (1)

Weight, g/mol:

701.255306

ΔHf, kcal/mol:

-294.81

Dipole, Da:

15.48

IP(EA), eV:

 -9.27(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(4-methyl-2-oxopiperazin-1-yl)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

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)N6CCN(CC6=O)C

DOS

IR

Vibrations