Geometry & MOs

Info

ID:

2049

PubChem CID:

5667

Reduced:

N4O9C46H58 (1)

Stoich.:

A4B9C46D58 (1)

Weight, g/mol:

810.420379

ΔHf, kcal/mol:

-309.5

Dipole, Da:

3.52

IP(EA), eV:

 -8.24(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl 12-ethyl-4-(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-10,11-dicarboxylate

Drug info:

PubChemData

Smile

CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O

DOS

IR

Vibrations