Geometry & MOs

Info

ID:	47595
PubChem CID:	10534510
Reduced:	O31C64H108 (1)
Stoich.:	A31B64C108 (1)
Weight, g/mol:	1376.552711
ΔH_f, kcal/mol:	-1466.88
Dipole, Da:	1.86
IP(EA), eV:	-9.26(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

octanonacontane

Drug info:

Smile

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)C

DOS

IR

Vibrations