Geometry & MOs

Info

ID:

314185

PubChem CID:

126620827

Reduced:

NH43C64 (1)

Stoich.:

AB43C64 (1)

Weight, g/mol:

495.262088

ΔHf, kcal/mol:

263.7

Dipole, Da:

1.99

IP(EA), eV:

 -8.11(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[6-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methylphenyl)phenyl]cyclohex-3-en-1-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC4=C(C=C3)N(C=C4C5=C(C=C(C=C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=C(C=C8)C9=CC1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C1

DOS

IR

Vibrations