Geometry & MOs

Info

ID:

325605

PubChem CID:

126684151

Reduced:

N7O9C39H53 (1)

Stoich.:

A7B9C39D53 (1)

Weight, g/mol:

695.414566

ΔHf, kcal/mol:

-33.45

Dipole, Da:

4.3

IP(EA), eV:

 -7.94(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-7-[2-(4-phenyltriazol-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(C3[C@H](O2)O3)N(C)C)O)CC=O)C)\C)CN4C=C(N=N4)CN5C6=CC=CC=C6N=N5

DOS

IR

Vibrations