Geometry & MOs

Info

ID:

48723

PubChem CID:

11528266

Reduced:

NCl3O27C55H68 (1)

Stoich.:

AB3C27D55E68 (1)

Weight, g/mol:

1284.707788

ΔHf, kcal/mol:

-1163.0

Dipole, Da:

3.68

IP(EA), eV:

 -9.89(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OCCCCCCNC(=O)OCC(Cl)(Cl)Cl)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)OC)OC)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations