Geometry & MOs

Info

ID:

308813

PubChem CID:

126522795

Reduced:

NaN7O33C60H100 (1)

Stoich.:

AB7C33D60E100 (1)

Weight, g/mol:

1475.672923

ΔHf, kcal/mol:

-1416.01

Dipole, Da:

71.65

IP(EA), eV:

 -6.93(-2.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoate

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)COCCOCCOCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCC(=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)C(=O)[O-])NC(=O)COCCOCCOCC(=O)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O.[Na+]

DOS

IR

Vibrations