Geometry & MOs

Info

ID:

230999

PubChem CID:

87572427

Reduced:

O7N10C49H64 (1)

Stoich.:

A7B10C49D64 (1)

Weight, g/mol:

850.362945

ΔHf, kcal/mol:

-226.43

Dipole, Da:

4.73

IP(EA), eV:

 -7.51(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5R,6R)-2-[[4-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@@H]4CC[C@H](N4C5=CC=C(C=C5)N(C)CCOC)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations