Geometry & MOs

Info

ID:

308710

PubChem CID:

126522406

Reduced:

N7O42C78H120 (1)

Stoich.:

A7B42C78D120 (1)

Weight, g/mol:

1827.754761

ΔHf, kcal/mol:

-1872.95

Dipole, Da:

7.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761133

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)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-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoic acid

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)COCCOCCOCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)C(=O)[O-])NC(=O)COCCOCCOCC(=O)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations