Geometry & MOs

Info

ID:

193214

PubChem CID:

78358052

Reduced:

BrClON2C16H20 (1)

Stoich.:

ABCD2E16F20 (1)

Weight, g/mol:

615.304347

ΔHf, kcal/mol:

-54.72

Dipole, Da:

5.92

IP(EA), eV:

 -9.09(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4R,5R,6S,8S,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Drug info:

PubChemData

Smile

CC(=O)N1C=C(C2=C1C=CC(=C2)Br)C[C@H]3CCCN3C.Cl

DOS

IR

Vibrations