Geometry & MOs

Info

ID:

51952

PubChem CID:

12014723

Reduced:

NOC22H29 (2)

Stoich.:

ABC22D29 (2)

Weight, g/mol:

758.57503

ΔHf, kcal/mol:

-56.78

Dipole, Da:

2.76

IP(EA), eV:

 -8.39(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,16R,26R)-6,8,21,23-tetratert-butyl-3,13,16,26-tetra(propan-2-yl)-4,25-dioxa-11,18-diazaheptacyclo[14.10.2.02,15.03,12.05,10.017,26.019,24]octacosa-5,7,9,11,13,17,19,21,23,27-decaene

Drug info:

PubChemData

Smile

CC1=CC2C([C@@H]3C=C[C@]2(C4=NC5=CC(=CC(=C5O[C@]34C)C(C)(C)C)C(C)(C)C)C)[C@@]6(C1=NC7=CC(=CC(=C7O6)C(C)(C)C)C(C)(C)C)C

DOS

IR

Vibrations