Geometry & MOs

Info

ID:

409834

PubChem CID:

135082621

Reduced:

TiCl2O4H36C55 (1)

Stoich.:

AB2C4D36E55 (1)

Weight, g/mol:

760.26136

ΔHf, kcal/mol:

382.65

Dipole, Da:

4.28

IP(EA), eV:

 -7.77(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[(4R,5R)-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-naphthalen-1-yl-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

C1=CC=C2C(=C1)C=CC=C2C3O[C@H]([C@@H](O3)C4(C5=C(C6=CC=CC=C6C=C5)C7=C4C=CC8=CC=CC=C87)O)C9(C1=C(C2=CC=CC=C2C=C1)C1=C9C=CC2=CC=CC=C21)O.Cl[Ti]Cl

DOS

IR

Vibrations