Geometry & MOs

Info

ID:

177327

PubChem CID:

76167307

Reduced:

N2O16C51H86 (1)

Stoich.:

A2B16C51D86 (1)

Weight, g/mol:

661.247181

ΔHf, kcal/mol:

-756.82

Dipole, Da:

6.03

IP(EA), eV:

 -8.62(0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetamido-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C)C

DOS

IR

Vibrations