Geometry & MOs

Info

ID:

84586

PubChem CID:

49868143

Reduced:

ClNO9C27H44 (1)

Stoich.:

ABC9D27E44 (1)

Weight, g/mol:

482.195405

ΔHf, kcal/mol:

-498.04

Dipole, Da:

3.3

IP(EA), eV:

 -9.84(1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,6S,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

Drug info:

PubChemData

Smile

C[C@H]1CC[C@H]2C(C3[C@H]([C@@H]([C@@]4(C(C3C[NH+]2C1)C[C@@]56C4C(C(C7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)O)(C)O.[Cl-]

DOS

IR

Vibrations