Geometry & MOs

Info

ID:

335084

PubChem CID:

127253890

Reduced:

ClN3O10H28C34 (1)

Stoich.:

AB3C10D28E34 (1)

Weight, g/mol:

695.368284

ΔHf, kcal/mol:

-300.03

Dipole, Da:

11.48

IP(EA), eV:

 -8.95(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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=CC=CC=C5C(=O)O)C(=O)[C@]16C(=O)C7=C(O6)C(=C(C=C7OC)OC)Cl

DOS

IR

Vibrations