Geometry & MOs

Info

ID:

215560

PubChem CID:

85084908

Reduced:

O23C49H76 (1)

Stoich.:

A23B49C76 (1)

Weight, g/mol:

1032.545974

ΔHf, kcal/mol:

-998.86

Dipole, Da:

6.57

IP(EA), eV:

 -8.6(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[4-(12,13,17,18,22,23,27,27-octaethyl-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,3,5,7,9,11,13,15,17,19,21(24),22-dodecaen-10-yl)phenoxy]ethoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O)CO)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O

DOS

IR

Vibrations