Geometry & MOs

Info

ID:

16201

PubChem CID:

461351

Reduced:

FN7O17C69H84 (1)

Stoich.:

AB7C17D69E84 (1)

Weight, g/mol:

1301.590772

ΔHf, kcal/mol:

-645.98

Dipole, Da:

1.69

IP(EA), eV:

 -8.41(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,37-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-6,23,32-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25(37),26(35),28,30,33-undecaen-13-yl] acetate

Drug info:

PubChemData

Smile

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2OC6=CC(=CC(=O)C6=N5)N7CCN(CC7)CC(C)C)O)C

DOS

IR

Vibrations