Geometry & MOs

Info

ID:

219145

PubChem CID:

85090927

Reduced:

ClN2S2O3F6H21C25 (1)

Stoich.:

AB2C2D3E6F21G25 (1)

Weight, g/mol:

612.314577

ΔHf, kcal/mol:

-374.65

Dipole, Da:

6.9

IP(EA), eV:

 -9.34(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5,9,13-trihydroxy-19,19-dimethyl-15-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one

Drug info:

PubChemData

Smile

CN1CCC(C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=C(C=C3)SC4=CC=C(C=C4)C(F)(F)F)Cl)C(F)(F)F

DOS

IR

Vibrations