Geometry & MOs

Info

ID:

336632

PubChem CID:

127255639

Reduced:

ClN3O8C31H46 (1)

Stoich.:

AB3C8D31E46 (1)

Weight, g/mol:

910.577943

ΔHf, kcal/mol:

-334.81

Dipole, Da:

6.9

IP(EA), eV:

 -8.58(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylhexanamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)\C)OC)OC(=O)N)\C)C)O)OC.Cl

DOS

IR

Vibrations