Geometry & MOs

Info

ID:

334018

PubChem CID:

127252570

Reduced:

N3O5C29H29 (1)

Stoich.:

A3B5C29D29 (1)

Weight, g/mol:

728.287986

ΔHf, kcal/mol:

-125.53

Dipole, Da:

5.46

IP(EA), eV:

 -8.35(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C2CN([C@@H](CC2=C1)C(=O)N)C(=O)[C@H](CC3=CC=CC=C3)N4CC5=CC=CC=C5C4=O)OC

DOS

IR

Vibrations