Geometry & MOs

Info

ID:

144401

PubChem CID:

53362325

Reduced:

SN2O5H14C17 (1)

Stoich.:

AB2C5D14E17 (1)

Weight, g/mol:

704.413563

ΔHf, kcal/mol:

-62.82

Dipole, Da:

8.75

IP(EA), eV:

 -9.52(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S)-2-[[(1S,3R,6S,12S,16R)-15-[(2R,4R)-4-acetyloxy-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC=C3[N+](=O)[O-])C(=O)C

DOS

IR

Vibrations