Geometry & MOs

Info

ID:

48717

PubChem CID:

11528259

Reduced:

SO4C6H10 (7)

Stoich.:

AB4C6D10 (7)

Weight, g/mol:

1254.526026

ΔHf, kcal/mol:

-1100.86

Dipole, Da:

4.54

IP(EA), eV:

 -8.97(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;(19S)-19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

Drug info:

PubChemData

Smile

C([C@@H]1[C@@H]2[C@@H]([C@H]([C@@H](O1)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H](O2)[C@@H]([C@H]8O)O)CS)CS)CS)CS)CS)CS)O)O)S

DOS

IR

Vibrations