Geometry & MOs

Info

ID:

334631

PubChem CID:

127253306

Reduced:

N3O6C34H43 (1)

Stoich.:

A3B6C34D43 (1)

Weight, g/mol:

682.33665

ΔHf, kcal/mol:

-219.35

Dipole, Da:

9.92

IP(EA), eV:

 -8.61(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCCCOC1=CC=C(C=C1)C(CC(=O)N)C2=C(C(=O)C=C(O2)CN3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4)O

DOS

IR

Vibrations