Geometry & MOs

Info

ID:

432711

PubChem CID:

135172848

Reduced:

SN7O11C52H83 (1)

Stoich.:

AB7C11D52E83 (1)

Weight, g/mol:

702.337953

ΔHf, kcal/mol:

-514.98

Dipole, Da:

8.53

IP(EA), eV:

 -8.97(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN4C(=O)CC(C4=O)SCN

DOS

IR

Vibrations