Geometry & MOs

Info

ID:

16854

PubChem CID:

477740

Reduced:

F2N4O11C50H60 (1)

Stoich.:

A2B4C11D50E60 (1)

Weight, g/mol:

930.422665

ΔHf, kcal/mol:

-506.59

Dipole, Da:

6.31

IP(EA), eV:

 -8.84(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate;benzyl N-[1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O.CC(C)C(C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations