Geometry & MOs

Info

ID:

45255

PubChem CID:

10510158

Reduced:

O19C49H78 (1)

Stoich.:

A19B49C78 (1)

Weight, g/mol:

1004.500755

ΔHf, kcal/mol:

-920.29

Dipole, Da:

3.14

IP(EA), eV:

 -9.51(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[(5S,11S,17S)-13-(2,2-dimethoxyethyl)-11-[(2-methylpropan-2-yl)oxymethyl]-3,6,9,12,15,18-hexaoxo-17-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,16-hexazatricyclo[14.2.2.24,7]docosan-5-yl]acetate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=C[C@H]([C@H]7[C@]6(CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)OC)[C@H]4CC([C@@H](C5)O)(C)C)C)O)O)O)CO)O)O)O

DOS

IR

Vibrations