Geometry & MOs

Info

ID:

446101

PubChem CID:

135272375

Reduced:

NO4C12H14 (4)

Stoich.:

AB4C12D14 (4)

Weight, g/mol:

834.416357

ΔHf, kcal/mol:

-638.13

Dipole, Da:

6.41

IP(EA), eV:

 -9.57(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(3R)-3-azido-2-[[(9S)-7-[(4S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

Drug info:

PubChemData

Smile

CC1C[C@H]2C(C3C(C(O2)OC4C[C@H]([C@H]5C(O4)COC(=O)N5)OC(=O)C6=CC=CC=C6)N(C(=O)O3)C)OC1OC7[C@@H](C(C(CC7NC(=O)OCC8=CC=CC=C8)NC(=O)OCC9=CC=CC=C9)C)O

DOS

IR

Vibrations