Geometry & MOs

Info

ID:

84108

PubChem CID:

49864223

Reduced:

ClN2O3C40H63 (1)

Stoich.:

AB2C3D40E63 (1)

Weight, g/mol:

874.491494

ΔHf, kcal/mol:

-206.01

Dipole, Da:

13.81

IP(EA), eV:

 -8.01(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4R,5R,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecane-6,13,15-trione

Drug info:

PubChemData

Smile

CC(C(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C)[N+]6=CC=C(C=C6)N(C)C.[Cl-]

DOS

IR

Vibrations