Geometry & MOs

Info

ID:

2212

PubChem CID:

6280

Reduced:

NO11C36H51 (1)

Stoich.:

AB11C36D51 (1)

Weight, g/mol:

673.346211

ΔHf, kcal/mol:

-466.16

Dipole, Da:

4.91

IP(EA), eV:

 -8.82(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O

DOS

IR

Vibrations