Geometry & MOs

Info

ID:

334922

PubChem CID:

127253728

Reduced:

ClSN4O8H27C34 (1)

Stoich.:

ABC4D8E27F34 (1)

Weight, g/mol:

670.311498

ΔHf, kcal/mol:

-192.04

Dipole, Da:

8.61

IP(EA), eV:

 -8.86(-1.11)

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-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC=C(O4)C5=NC6=CC=CC=C6S5)C(=O)[C@]17C(=O)C8=C(O7)C(=C(C=C8OC)OC)Cl

DOS

IR

Vibrations