Geometry & MOs

Info

ID:

15528

PubChem CID:

443256

Reduced:

NO4C11H13 (4)

Stoich.:

AB4C11D13 (4)

Weight, g/mol:

892.337832

ΔHf, kcal/mol:

-621.74

Dipole, Da:

11.81

IP(EA), eV:

 -9.25(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(4R,13S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-24,25,26,27-tetrazahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10,12(25),15,17(24)-heptaen-18-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1C23C4=NC(=CC5=C(C(C(=CC6=NC(=CC(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)[C@@]([C@@H]6CCC(=O)O)(C)CC(=O)O)N5)CC(=O)O)CCC(=O)O)[C@](C4CC(=O)O)(C)CCC(=O)O

DOS

IR

Vibrations