Geometry & MOs

Info

ID:

144502

PubChem CID:

53378672

Reduced:

NO24C60H89 (1)

Stoich.:

AB24C60D89 (1)

Weight, g/mol:

1171.577453

ΔHf, kcal/mol:

-1113.4

Dipole, Da:

6.34

IP(EA), eV:

 -9.02(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-[(4-methylphenyl)methoxy]oxan-3-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)OC)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OCC4=CC=CC5=CC=CC=C54)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O)O

DOS

IR

Vibrations