Geometry & MOs

Info

ID:

162442

PubChem CID:

57394671

Reduced:

ClN4O4H23C33 (1)

Stoich.:

AB4C4D23E33 (1)

Weight, g/mol:

960.401804

ΔHf, kcal/mol:

130.61

Dipole, Da:

2.91

IP(EA), eV:

 -9.29(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,9S,12R,17R,20S,23S,26S)-12-amino-17-[(2-amino-2-oxoethyl)carbamoyl]-20,23-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,19,22,25-heptaoxo-14,15-dithia-1,4,7,10,18,21,24-heptazabicyclo[24.3.0]nonacosan-9-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=NOC2=C(C(=C[N+](=C12)[O-])C3=CC=CC=C3)C(C4=CC=C(C=C4)Cl)C5=C6C(=[N+](C=C5C7=CC=CC=C7)[O-])C(=NO6)C

DOS

IR

Vibrations