Geometry & MOs

Info

ID:

215727

PubChem CID:

85085156

Reduced:

O29C60H96 (1)

Stoich.:

A29B60C96 (1)

Weight, g/mol:

1287.878148

ΔHf, kcal/mol:

-1254.54

Dipole, Da:

5.71

IP(EA), eV:

 -9.05(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[32-(1-acetyloxy-2-methylhex-4-enyl)-4,7,13,17,20,22,28,31-octamethyl-8,11,14,23,26-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-29-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl acetate

Drug info:

PubChemData

Smile

CC(=O)OC1C(C(COC1OC2C(C(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O)OC1C(C(C(CO1)O)O)O

DOS

IR

Vibrations