Geometry & MOs

Info

ID:

325606

PubChem CID:

126684154

Reduced:

N3O8C39H57 (1)

Stoich.:

A3B8C39D57 (1)

Weight, g/mol:

710.425465

ΔHf, kcal/mol:

-291.28

Dipole, Da:

3.66

IP(EA), eV:

 -9.1(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-aminophenyl)triazol-1-yl]ethyl]-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-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[C@H](CCC(=O)O1)C)CCN2C=C(N=N2)C3=CC=CC=C3)C)\C)COC4C(C(C(C(O4)C)O)OC)OC

DOS

IR

Vibrations