Geometry & MOs

Info

ID:

219009

PubChem CID:

85090363

Reduced:

SO14H18C22 (1)

Stoich.:

AB14C18D22 (1)

Weight, g/mol:

538.205027

ΔHf, kcal/mol:

-514.97

Dipole, Da:

3.02

IP(EA), eV:

 -9.2(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)OS(=O)(=O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

DOS

IR

Vibrations