Geometry & MOs

Info

ID:

15417

PubChem CID:

440788

Reduced:

N2O3C28H39 (2)

Stoich.:

A2B3C28D39 (2)

Weight, g/mol:

902.592136

ΔHf, kcal/mol:

-228.28

Dipole, Da:

5.44

IP(EA), eV:

 -8.06(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(8R,12R)-4,8,12,16-tetramethylheptadec-3-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OCCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C

DOS

IR

Vibrations