Geometry & MOs

Info

ID:

134343

PubChem CID:

51683803

Reduced:

FO2N3C22H27 (1)

Stoich.:

AB2C3D22E27 (1)

Weight, g/mol:

438.188983

ΔHf, kcal/mol:

-90.1

Dipole, Da:

7.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757940

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)[C@H](C)[NH+]2CCC[C@@H](C2)C(=O)NC3=CC=CC=C3)F

DOS

IR

Vibrations