Geometry & MOs

Info

ID:

313019

PubChem CID:

126610778

Reduced:

BrPO2H10C13 (1)

Stoich.:

ABC2D10E13 (1)

Weight, g/mol:

966.430789

ΔHf, kcal/mol:

-20.93

Dipole, Da:

4.57

IP(EA), eV:

 -9.47(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,9R)-5-methyl-14-methylidene-9-[3,6,6-trihydroxy-2-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexyl]tetracyclo[11.2.1.01,10.04,9]hexadec-12-ene-5-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OP)C(=O)C2=CC(=CC=C2)Br

DOS

IR

Vibrations