Geometry & MOs

Info

ID:

47611

PubChem CID:

10534527

Reduced:

N2O12C87H142 (1)

Stoich.:

A2B12C87D142 (1)

Weight, g/mol:

1408.005748

ΔHf, kcal/mol:

-622.83

Dipole, Da:

7.13

IP(EA), eV:

 -8.53(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[1-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[1-[[1-[[(2S)-6-amino-2-[[1-[[1-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]hexanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC(=O)N[C@@H]([C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations