Geometry & MOs

Info

ID:

334721

PubChem CID:

127253396

Reduced:

N3O9H31C34 (1)

Stoich.:

A3B9C31D34 (1)

Weight, g/mol:

656.295848

ΔHf, kcal/mol:

-256.09

Dipole, Da:

9.53

IP(EA), eV:

 -8.65(-1.07)

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

Drug info:

PubChemData

Smile

CC1(CC2=CC(=C(C=C2C3=C(C4(/C(=C(/C5=CC=C(C=C5)OC)\O)/C(=O)C(=O)N4C6=CC=CC=C6O)C(=O)N31)C(=O)N)OC)OC)C

DOS

IR

Vibrations