Geometry & MOs

Info

ID:

16726

PubChem CID:

476047

Reduced:

N4F6O13C55H88 (1)

Stoich.:

A4B6C13D55E88 (1)

Weight, g/mol:

1126.625208

ΔHf, kcal/mol:

-947.01

Dipole, Da:

7.03

IP(EA), eV:

 -8.64(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O

DOS

IR

Vibrations