Geometry & MOs

Info

ID:

3981

PubChem CID:

10531

Reduced:

N5O5C33H37 (1)

Stoich.:

A5B5C33D37 (1)

Weight, g/mol:

583.279469

ΔHf, kcal/mol:

-167.44

Dipole, Da:

8.47

IP(EA), eV:

 -8.69(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Drug info:

PubChemData

Smile

C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C

DOS

IR

Vibrations