Geometry & MOs

Info

ID:

47331

PubChem CID:

10531634

Reduced:

F2N4O5C32H42 (1)

Stoich.:

A2B4C5D32E42 (1)

Weight, g/mol:

600.384846

ΔHf, kcal/mol:

-295.08

Dipole, Da:

6.38

IP(EA), eV:

 -8.97(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,5R,6R,9S,10R,13S,18R,20R)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)C(CNCC1=CC=CC=C1)(F)F)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations