Geometry & MOs

Info

ID:

325608

PubChem CID:

126684157

Reduced:

N5O13C51H73 (1)

Stoich.:

A5B13C51D73 (1)

Weight, g/mol:

935.525573

ΔHf, kcal/mol:

-414.56

Dipole, Da:

3.53

IP(EA), eV:

 -7.54(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,6R,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-7-[2-(4-quinolin-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2C(C([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C=C(N=N3)C4=CC5=CC=CC=C5N=C4)C)\C)CO[C@H]6C(CC(=C(C(O6)C)O)OC)OC

DOS

IR

Vibrations