Geometry & MOs

Info

ID:

84111

PubChem CID:

49864262

Reduced:

N4O11C42H66 (1)

Stoich.:

A4B11C42D66 (1)

Weight, g/mol:

831.499358

ΔHf, kcal/mol:

-460.18

Dipole, Da:

7.09

IP(EA), eV:

 -8.94(-0.38)

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-[2-(quinolin-3-ylamino)ethylamino]propoxy]-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecane-6,13,15-trione

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)N[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OCC(CNCC3=CC4=C(C=C3)N=CC=C4)O)C)C)O)(C)O

DOS

IR

Vibrations