Geometry & MOs

Info

ID:

84155

PubChem CID:

49864625

Reduced:

N5O17C56H91 (1)

Stoich.:

A5B17C56D91 (1)

Weight, g/mol:

1106.605026

ΔHf, kcal/mol:

-813.78

Dipole, Da:

9.3

IP(EA), eV:

 -8.38(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-cyclopropyl-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

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([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CCNCCCCNC3=CC4=C(C=C3)C(=O)C(=CN4CC)C(=O)O)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)O)(C)O

DOS

IR

Vibrations