Geometry & MOs

Info

ID:

48714

PubChem CID:

11528256

Reduced:

O5C7H12 (7)

Stoich.:

A5B7C12 (7)

Weight, g/mol:

1245.700865

ΔHf, kcal/mol:

-1509.01

Dipole, Da:

7.4

IP(EA), eV:

 -9.76(0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-4-methyl-1-[[(2S)-1-[methyl-[(2R)-1-[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H]([C@H]2[C@H](O[C@@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)OC)CO)CO)CO)CO)CO)CO)CO)O

DOS

IR

Vibrations