Geometry & MOs

Info

ID:

334610

PubChem CID:

127253285

Reduced:

N5O8H29C31 (1)

Stoich.:

A5B8C29D31 (1)

Weight, g/mol:

588.294785

ΔHf, kcal/mol:

-172.14

Dipole, Da:

8.76

IP(EA), eV:

 -9.03(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(6-methylpyridin-2-yl)pentanamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3N(C(=O)C4=CC=CC=C4N3C2=O)CCC(=O)N5C[C@H]6C[C@@H](C5)C7=CC=C(C(=O)N7C6)[N+](=O)[O-])OC

DOS

IR

Vibrations