Geometry & MOs

Info

ID:

180259

PubChem CID:

76604763

Reduced:

FSN4O15C49H65 (1)

Stoich.:

ABC4D15E49F65 (1)

Weight, g/mol:

878.401261

ΔHf, kcal/mol:

-612.27

Dipole, Da:

1.29

IP(EA), eV:

 -9.21(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[13-acetyloxy-18-[4,4-difluoro-2-hydroxy-2-methyl-3-(propan-2-yloxycarbonylamino)butanoyl]oxy-16-hydroxy-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

Drug info:

PubChemData

Smile

CC1=C2C3C(C4(CCC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)OC(O3)CN8CC(C8)N(C)S(=O)(=O)C

DOS

IR

Vibrations