Geometry & MOs

Info

ID:

313577

PubChem CID:

126615965

Reduced:

N2O5C31H34 (1)

Stoich.:

A2B5C31D34 (1)

Weight, g/mol:

937.469789

ΔHf, kcal/mol:

-82.4

Dipole, Da:

6.25

IP(EA), eV:

 -9.23(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4Z,6E,10E)-19-[2-[4-[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperazin-1-yl]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)C6=C(C=CC(=C6)[N+](=O)[O-])OC(=O)O

DOS

IR

Vibrations