Geometry & MOs

Info

ID:

414781

PubChem CID:

135087744

Reduced:

SN7O7C37H49 (1)

Stoich.:

AB7C7D37E49 (1)

Weight, g/mol:

601.279487

ΔHf, kcal/mol:

-235.35

Dipole, Da:

6.28

IP(EA), eV:

 -8.95(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)CC4=C(C=CC=C4OC)OC)C)C)C(C)C

DOS

IR

Vibrations