Geometry & MOs

Info

ID:

84181

PubChem CID:

49864816

Reduced:

N2O18C59H94 (1)

Stoich.:

A2B18C59D94 (1)

Weight, g/mol:

1086.623949

ΔHf, kcal/mol:

-876.52

Dipole, Da:

13.56

IP(EA), eV:

 -9.04(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[3-[5-[(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-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-5-oxopentoxy]prop-1-ynyl]-1-ethyl-4H-quinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CCCCCOCCCC3=CC4=C(C=C3)N(C=C(C4=O)C(=O)O)CC)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations