Geometry & MOs

Info

ID:

84112

PubChem CID:

49864263

Reduced:

N5O11C43H67 (1)

Stoich.:

A5B11C43D67 (1)

Weight, g/mol:

857.515008

ΔHf, kcal/mol:

-433.95

Dipole, Da:

15.26

IP(EA), eV:

 -8.75(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4R,5R,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-[2-hydroxy-3-(4-quinolin-3-ylpiperazin-1-yl)propoxy]-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecane-6,13,15-trione

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)N[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OCC(CNCCNC3=CC4=CC=CC=C4N=C3)O)C)C)O)(C)O

DOS

IR

Vibrations