Geometry & MOs

Info

ID:

124990

PubChem CID:

50906494

Reduced:

SN2O11C66H77 (1)

Stoich.:

AB2C11D66E77 (1)

Weight, g/mol:

1188.498868

ΔHf, kcal/mol:

-301.89

Dipole, Da:

6.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778810

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] benzoate

Drug info:

PubChemData

Smile

CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CCCCCN2C=C[N+](=C2)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations