Geometry & MOs

Info

ID:

439449

PubChem CID:

135229223

Reduced:

O3H40C45 (1)

Stoich.:

A3B40C45 (1)

Weight, g/mol:

837.469698

ΔHf, kcal/mol:

80.32

Dipole, Da:

3.07

IP(EA), eV:

 -8.5(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S,4R,5R)-5-[(2S)-3-amino-2-(2-methylsulfinylethoxy)propyl]-4-methoxy-2-methyloxolan-3-yl]-3-[(1S,2S,4R,7S,9R,10S,12S,14R,16S)-12-[2-[(2S,5S)-4,4-dimethyl-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

Drug info:

PubChemData

Smile

C=CCOC1=CC=C(C=C1)C2=CC(C=C2)C(C3=CC=C(C=C3)C4=CC=CC=C4)C5=C(C=CC(=C5)C6=CC=C(C=C6)OCC=C)OCC=C

DOS

IR

Vibrations