Geometry & MOs

Info

ID:

420986

PubChem CID:

135115161

Reduced:

SO7N9C37H49 (1)

Stoich.:

AB7C9D37E49 (1)

Weight, g/mol:

560.274718

ΔHf, kcal/mol:

-254.64

Dipole, Da:

7.46

IP(EA), eV:

 -8.26(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9R,12R)-13-acetyl-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N(CC(=O)N1)C)CC3=CNC4=CC=CC=C43)CC(C)C)C(=O)CN5CCCC5=O)C

DOS

IR

Vibrations