Geometry & MOs

Info

ID:

409857

PubChem CID:

135082644

Reduced:

O4H38C39 (1)

Stoich.:

A4B38C39 (1)

Weight, g/mol:

884.193956

ΔHf, kcal/mol:

-61.14

Dipole, Da:

2.3

IP(EA), eV:

 -9.32(0.08)

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;dichlorotitanium

Drug info:

PubChemData

Smile

CC(C)(C)C1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C6=CC=CC=C6

DOS

IR

Vibrations