Geometry & MOs

Info

ID:

17219

PubChem CID:

489030

Reduced:

NO6C21H35 (2)

Stoich.:

AB6C21D35 (2)

Weight, g/mol:

794.492876

ΔHf, kcal/mol:

-549.09

Dipole, Da:

5.35

IP(EA), eV:

 -8.64(0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4S,5R,6R,9S,11R,12R,13R,14S)-6-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(3-phenoxypropoxyimino)-oxacyclotetradec-4-yl] 2-methylpropanoate

Drug info:

PubChemData

Smile

CC[C@H]1[C@]([C@@H]([C@@H](C(=NOCCCOC2=CC=CC=C2)[C@H](CC([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)OC(=O)C(C)C)C)O[C@@H]3[C@@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

DOS

IR

Vibrations