Geometry & MOs

Info

ID:

410705

PubChem CID:

135083506

Reduced:

F3N3O10C29H32 (1)

Stoich.:

A3B3C10D29E32 (1)

Weight, g/mol:

585.232244

ΔHf, kcal/mol:

-535.77

Dipole, Da:

7.06

IP(EA), eV:

 -9.68(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (2S)-4-[[(2R,4aS,6R,7R,8R,8aS)-7-acetamido-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

Drug info:

PubChemData

Smile

C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)NC(=O)C[C@@H](C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)NC(=O)C(F)(F)F)O

DOS

IR

Vibrations