Geometry & MOs

Info

ID:

319443

PubChem CID:

126656041

Reduced:

N4H58C65 (1)

Stoich.:

A4B58C65 (1)

Weight, g/mol:

810.420379

ΔHf, kcal/mol:

226.91

Dipole, Da:

2.15

IP(EA), eV:

 -7.71(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,9R,10S,11R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Drug info:

PubChemData

Smile

CC1C=CC(=CC1N(C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=C(C=C7)N(C8=CC=CC(=C8)C)C9=CC=CC(=C9)C)C1=CC=CC(=C1)C)C

DOS

IR

Vibrations