Geometry & MOs

Info

ID:

15974

PubChem CID:

456841

Reduced:

Cl2N9O14C47H55 (1)

Stoich.:

A2B9C14D47E55 (1)

Weight, g/mol:

1039.324553

ΔHf, kcal/mol:

-500.29

Dipole, Da:

6.27

IP(EA), eV:

 -9.06(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(3R,4S,5R)-5-(5-acetyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]acetic acid;1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H](C2[C@@H]([C@@H]([C@@H](O2)N3C=C(NC3=O)C(=O)C)O)O)C(=O)O)N.CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations