Geometry & MOs

Info

ID:

45251

PubChem CID:

10510120

Reduced:

BrO4C60H87 (1)

Stoich.:

AB4C60D87 (1)

Weight, g/mol:

956.570851

ΔHf, kcal/mol:

-203.59

Dipole, Da:

5.01

IP(EA), eV:

 -8.54(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[(2S,3S,6R)-6-[(2R,3S)-3-[(2R,5S,6R)-6-[[(2R,3S,5R,6R)-6-[(R)-[(2S,5S)-5-[(2R,3R,5S)-5-[(2R,5R,6S)-6-ethyl-5-hydroxy-5-methyloxan-2-yl]-2-hydroxy-3,5-dimethyloxolan-2-yl]-5-methyloxolan-2-yl]-(2-methoxy-2-oxoacetyl)oxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl]-6-hydroxy-5-methyloxan-2-yl]-2-hydroxybutyl]-3-methyloxan-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCOC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC(=C4)Br)CC5=CC=CC(=C5OCCCCCCCC)CC1=CC=C2)OCCCCCCCC)OCCCCCCCC

DOS

IR

Vibrations