Geometry & MOs

Info

ID:

432420

PubChem CID:

135172553

Reduced:

SN16O18C86H114 (1)

Stoich.:

AB16C18D86E114 (1)

Weight, g/mol:

642.244053

ΔHf, kcal/mol:

-730.74

Dipole, Da:

5.76

IP(EA), eV:

 -8.3(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]-5-[4-[2-[4-(5,5,5-trifluoropentyl)phenyl]ethyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N(C)CC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N)N(C)C(=O)[C@H](CC5=CC=CC=C5)N(C)C(=O)[C@H](CC6=CC=CC=C6)NC(=O)CSCCC(=O)NCC(=O)N

DOS

IR

Vibrations