Geometry & MOs

Info

ID:

48707

PubChem CID:

11528249

Reduced:

N11O12C63H111 (1)

Stoich.:

A11B12C63D111 (1)

Weight, g/mol:

1218.65765

ΔHf, kcal/mol:

-606.87

Dipole, Da:

17.57

IP(EA), eV:

 -8.86(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[25-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-44,50-dioxo-36,37-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,38,43,45-hexazaoctacyclo[30.15.2.135,38.015,41.018,40.033,47.036,45.037,43]pentaconta-1(47),15(41),16,18(40),32,48-hexaen-8-yl]butyl]carbamate

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C=C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C

DOS

IR

Vibrations