Geometry & MOs

Info

ID:

446421

PubChem CID:

135274840

Reduced:

SN2O4C26H26 (1)

Stoich.:

AB2C4D26E26 (1)

Weight, g/mol:

446.215197

ΔHf, kcal/mol:

-80.25

Dipole, Da:

7.8

IP(EA), eV:

 -8.18(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z,4E)-5-[(1R,4S,6R)-1-hydroxy-2-methoxy-2,6-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=C(C=C(C=C2)OC)N)OS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C

DOS

IR

Vibrations