Geometry & MOs

Info

ID:

376683

PubChem CID:

134222706

Reduced:

ClNO5C26H30 (1)

Stoich.:

ABC5D26E30 (1)

Weight, g/mol:

451.199488

ΔHf, kcal/mol:

-193.66

Dipole, Da:

4.35

IP(EA), eV:

 -9.03(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S)-4,5-dihydroxy-4-(4-hydroxyphenyl)-3-methoxy-6-[(E)-2-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one

Drug info:

PubChemData

Smile

C[C@H]1C[C@](CC[C@@H]1O)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=C(C=C4)Cl)O)OC)O

DOS

IR

Vibrations