Geometry & MOs

Info

ID:

84109

PubChem CID:

49864255

Reduced:

F3N4O11C43H69 (1)

Stoich.:

A3B4C11D43E69 (1)

Weight, g/mol:

851.489187

ΔHf, kcal/mol:

-677.76

Dipole, Da:

5.27

IP(EA), eV:

 -8.55(-0.35)

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-(4-nitrophenyl)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@@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(CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)O)C)C)O)(C)O

DOS

IR

Vibrations