Geometry & MOs

Info

ID:

170506

PubChem CID:

75243204

Reduced:

BrN2O11C39H63 (1)

Stoich.:

AB2C11D39E63 (1)

Weight, g/mol:

773.362255

ΔHf, kcal/mol:

-518.14

Dipole, Da:

7.73

IP(EA), eV:

 -8.83(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[3-[4-(1-carboxy-2-cyclohexylethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,5-dihydroxy-6-methyloxan-2-yl)oxycyclohexyl]amino]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=O)C(C(CC(C(C(C(C(=O)O1)C)OC(=O)NCC2=CC=C(C=C2)Br)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)OC)(C)O

DOS

IR

Vibrations