Geometry & MOs

Info

ID:

81419

PubChem CID:

49854705

Reduced:

FSN4O6H27C29 (1)

Stoich.:

ABC4D6E27F29 (1)

Weight, g/mol:

758.208494

ΔHf, kcal/mol:

-175.19

Dipole, Da:

13.23

IP(EA), eV:

 -8.82(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1F)C(=O)N2CCN(CC2)C(=O)C3=C(C=C(C=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5)OC

DOS

IR

Vibrations