Geometry & MOs

Info

ID:

418645

PubChem CID:

135106496

Reduced:

ClNO5C17H22 (1)

Stoich.:

ABC5D17E22 (1)

Weight, g/mol:

637.279487

ΔHf, kcal/mol:

-216.87

Dipole, Da:

0.76

IP(EA), eV:

 -9.13(-0.57)

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-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CCC[C@@]1(CCN(C[C@@H]1O)C(=O)C2=C(C=CC(=C2)Cl)OC)C(=O)O

DOS

IR

Vibrations