Geometry & MOs

Info

ID:

219982

PubChem CID:

85165111

Reduced:

BrNO14C23H32 (1)

Stoich.:

ABC14D23E32 (1)

Weight, g/mol:

626.1483

ΔHf, kcal/mol:

-647.91

Dipole, Da:

1.84

IP(EA), eV:

 -10.33(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-hydroxy-10-methoxycarbonyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5-carbonyl]oxy-2-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1(CC(C(C(O1)C(C(COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)CBr)OC(=O)C)OC(=O)C

DOS

IR

Vibrations