Geometry & MOs

Info

ID:

84070

PubChem CID:

49863989

Reduced:

O2C19H30 (1)

Stoich.:

A2B19C30 (1)

Weight, g/mol:

684.132649

ΔHf, kcal/mol:

-96.48

Dipole, Da:

5.01

IP(EA), eV:

 -8.79(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,4,6,8-tetrahydroxy-2-[(5R,8S)-1,3,5-trihydroxy-9-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydroxanthen-2-yl]xanthen-9-one

Drug info:

PubChemData

Smile

CC(=CCC/C(=C/CC/C=C/CC/C(=C/C(=O)O)/C)/C)C

DOS

IR

Vibrations