Geometry & MOs

Info

ID:

44760

PubChem CID:

10505803

Reduced:

ClISO2N3C18H23 (1)

Stoich.:

ABCD2E3F18G23 (1)

Weight, g/mol:

508.224323

ΔHf, kcal/mol:

-39.81

Dipole, Da:

11.3

IP(EA), eV:

 -8.12(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-N-[2-(6-methylsulfanylpyridin-3-yl)-2-oxoethyl]but-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=[N+](C)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)C.[I-]

DOS

IR

Vibrations