Geometry & MOs

Info

ID:

388809

PubChem CID:

134990298

Reduced:

NO7C21H39 (2)

Stoich.:

AB7C21D39 (2)

Weight, g/mol:

987.51915

ΔHf, kcal/mol:

-663.74

Dipole, Da:

3.72

IP(EA), eV:

 -8.79(0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl [(2R,3S,4R,6S)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-4-[methyl(phenylmethoxycarbonyl)amino]oxan-3-yl] carbonate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC(C)(C)OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations