Geometry & MOs

Info

ID:

328016

PubChem CID:

126691742

Reduced:

SF3N4O13C68H91 (1)

Stoich.:

AB3C4D13E68F91 (1)

Weight, g/mol:

1309.701679

ΔHf, kcal/mol:

-576.33

Dipole, Da:

15.7

IP(EA), eV:

 -8.48(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[[(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30R,32S,35R)-1,18-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]oxy]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OCCNC5=CC=C(C=C5)S/C(=C(\C#N)/C6=CC=CC=C6C(F)(F)F)/N

DOS

IR

Vibrations