Geometry & MOs

Info

ID:

421611

PubChem CID:

135116299

Reduced:

N5O5C30H37 (1)

Stoich.:

A5B5C30D37 (1)

Weight, g/mol:

596.27809

ΔHf, kcal/mol:

-137.01

Dipole, Da:

6.19

IP(EA), eV:

 -9.33(-0.54)

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-(pyridine-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCOC3=C(C=CC(=C3)C4=NC=CN4CCNC(=O)[C@H](NC(=O)C2)C(C)C)OC

DOS

IR

Vibrations