Geometry & MOs

Info

ID:

313573

PubChem CID:

126615951

Reduced:

SN7O11H45C51 (1)

Stoich.:

AB7C11D45E51 (1)

Weight, g/mol:

996.399324

ΔHf, kcal/mol:

-240.78

Dipole, Da:

15.41

IP(EA), eV:

 -8.37(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

1-[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]-4-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]piperazine-1,4-diium-1,4-dicarboxylic acid

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OS(=O)(=O)C6=CC=C(C=C6)C(=O)N7C=C8C=CC(=CC8=C7)N9/C(=C\1/C=C(C(=CC1=O)O)C(C)C)/NN=C9C(=O)NCC

DOS

IR

Vibrations