Geometry & MOs

Info

ID:

334946

PubChem CID:

127253752

Reduced:

SN3O6C27H29 (1)

Stoich.:

AB3C6D27E29 (1)

Weight, g/mol:

654.341735

ΔHf, kcal/mol:

-162.97

Dipole, Da:

4.78

IP(EA), eV:

 -8.73(-0.59)

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-(2-methylindol-1-yl)ethyl]pentanamide

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)C(CC(=O)N[C@@H](CCSC)C2=NC3=CC=CC=C3N2)C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations