Geometry & MOs

Info

ID:

446096

PubChem CID:

135272346

Reduced:

FN4O17C54H57 (1)

Stoich.:

AB4C17D54E57 (1)

Weight, g/mol:

688.393496

ΔHf, kcal/mol:

-682.74

Dipole, Da:

10.39

IP(EA), eV:

 -9.7(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(3R)-4-[[(9S)-7-[(4S,5S)-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]-3-hydroxy-2,5-dimethylcyclohexyl]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)OC(=O)C1=CC=CC=C1)F

DOS

IR

Vibrations