Geometry & MOs

Info

ID:

2959

PubChem CID:

8935

Reduced:

SN4O13C46H60 (1)

Stoich.:

AB4C13D46E60 (1)

Weight, g/mol:

908.387759

ΔHf, kcal/mol:

-448.27

Dipole, Da:

6.09

IP(EA), eV:

 -7.96(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,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-10,11-dicarboxylate;sulfuric acid

Drug info:

PubChemData

Smile

CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O.OS(=O)(=O)O

DOS

IR

Vibrations