Geometry & MOs

Info

ID:

409858

PubChem CID:

135082645

Reduced:

TiCl2O4H42C55 (1)

Stoich.:

AB2C4D42E55 (1)

Weight, g/mol:

766.30831

ΔHf, kcal/mol:

737.38

Dipole, Da:

9.38

IP(EA), eV:

 -6.45(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[(4R,5R)-2-tert-butyl-5-(12-hydroxy-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-2-phenyl-1,3-dioxolan-4-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol

Drug info:

PubChemData

Smile

CC(C)(C)C1(O[C@H]([C@@H](O1)C2(C3=C(C4=CC=CC=C4C=C3)C5=C2C=CC6=CC=CC=C65)O)C7(C8=C(C9=CC=CC=C9C=C8)C1=C7C=CC2=CC=CC=C21)O)C1=CC=CC=C1.Cl[Ti]Cl

DOS

IR

Vibrations