Geometry & MOs

Info

ID:

334730

PubChem CID:

127253405

Reduced:

SN4O6C39H46 (1)

Stoich.:

AB4C6D39E46 (1)

Weight, g/mol:

696.363533

ΔHf, kcal/mol:

-117.96

Dipole, Da:

8.83

IP(EA), eV:

 -8.57(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)N1CCCC(C1)C2=NC3=CC=CC=C3S2)NC4=CC=C5C(=CC4=O)[C@H](CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations