Geometry & MOs

Info

ID:

162529

PubChem CID:

57394957

Reduced:

P3N10O18C22H28 (1)

Stoich.:

A3B10C18D22E28 (1)

Weight, g/mol:

455.267173

ΔHf, kcal/mol:

-712.83

Dipole, Da:

6.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.949719

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] octanoate

Drug info:

PubChemData

Smile

CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)OC)O

DOS

IR

Vibrations