Geometry & MOs

Info

ID:

756

PubChem CID:

3320

Reduced:

N6O13C42H52 (1)

Stoich.:

A6B13C42D52 (1)

Weight, g/mol:

848.359236

ΔHf, kcal/mol:

-553.84

Dipole, Da:

18.7

IP(EA), eV:

 -8.9(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,28,30-pentazaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),8(29),10,15,19-pentaen-17-yl]propanoic acid

Drug info:

PubChemData

Smile

CC12CC(=O)NC13CC4C(C(C(=N4)CC5=C(C6=C(N5)C(=C7C(C(C(=CC(C2CCC(=O)O)N3)N7)CC(=O)O)CCC(=O)O)C(=O)CC6)CC(=O)O)(C)CC(=O)N)CCC(=O)O

DOS

IR

Vibrations