Geometry & MOs

Info

ID:

325591

PubChem CID:

126684104

Reduced:

N3O9C46H63 (1)

Stoich.:

A3B9C46D63 (1)

Weight, g/mol:

927.556873

ΔHf, kcal/mol:

-312.21

Dipole, Da:

2.97

IP(EA), eV:

 -8.9(-0.44)

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-7-[2-[4-[4-(dimethylamino)phenyl]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]([C@@H](CC(=O)O1)O)C)CCN2C=C(N=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C)\C)CCOC5C(C(C(C(O5)C)O)OC)OC

DOS

IR

Vibrations