Geometry & MOs

Info

ID:

3554

PubChem CID:

9787

Reduced:

N5O8C35H38 (2)

Stoich.:

A5B8C35D38 (2)

Weight, g/mol:

1312.544076

ΔHf, kcal/mol:

-481.07

Dipole, Da:

9.0

IP(EA), eV:

 -8.49(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aR,9R)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

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]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.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]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

DOS

IR

Vibrations