Geometry & MOs

Info

ID:

222153

PubChem CID:

85294760

Reduced:

O23C53H90 (1)

Stoich.:

A23B53C90 (1)

Weight, g/mol:

1097.550742

ΔHf, kcal/mol:

-1114.37

Dipole, Da:

6.54

IP(EA), eV:

 -9.85(0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-[2-[[2-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2,2,3,3,4,4,5,7,8-nonamethylchromen-6-yl)sulfonylamino]ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)O)C)C

DOS

IR

Vibrations