Geometry & MOs

Info

ID:

328078

PubChem CID:

126691979

Reduced:

IF3N3O16C66H89 (1)

Stoich.:

AB3C3D16E66F89 (1)

Weight, g/mol:

1306.746465

ΔHf, kcal/mol:

-616.97

Dipole, Da:

4.69

IP(EA), eV:

 -8.65(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30R,32S,35R)-30-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-yl]oxy-1,18-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC[C@H](CONC(=O)C5=C(C(=C(C=C5)F)F)NC6=C(C=C(C=C6)I)F)O

DOS

IR

Vibrations