Geometry & MOs

Info

ID:

417082

PubChem CID:

135091290

Reduced:

SN7O7C34H47 (1)

Stoich.:

AB7C7D34E47 (1)

Weight, g/mol:

708.327148

ΔHf, kcal/mol:

-301.64

Dipole, Da:

4.81

IP(EA), eV:

 -9.44(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,9R,12S,15S,17R)-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[3-(2-methoxyphenyl)propanoyl]-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)CC3=CSC(=N3)C)CC4=CC=CC=C4)[C@@H](C)O

DOS

IR

Vibrations