Geometry & MOs

Info

ID:

424381

PubChem CID:

135122481

Reduced:

N12O14C84H125 (1)

Stoich.:

A12B14C84D125 (1)

Weight, g/mol:

1526.951647

ΔHf, kcal/mol:

-553.79

Dipole, Da:

17.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.823435

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2R)-3-[2-ethyl-7-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-4,4-bis[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl]-6-methyl-7-(2-methylpropanoyloxy)heptanoyl]oxy-1-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=NN(C2=C1C(=O)NCC3(C2)CCOCC3)C[C@H](C)CC(C[C@@H](C)CN4C5=C(C(=N4)CC)C(=O)NCC6(C5)CCOCC6)(CC(C)C(N7C8=C(C(=N7)CC)C(=O)NCC9(C8)CCOCC9)OC(=O)C(C)C)CC(CC)C(=O)OC[C@H](C)C(C1(CCCC1)C(=O)[O-])N1C2=C(C(=N1)CC)C(=O)NCC1(C2)CCOCC1

DOS

IR

Vibrations