Geometry & MOs

Info

ID:

388897

PubChem CID:

134990543

Reduced:

NO18C47H73 (1)

Stoich.:

AB18C47D73 (1)

Weight, g/mol:

897.4722

ΔHf, kcal/mol:

-826.02

Dipole, Da:

7.83

IP(EA), eV:

 -9.19(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4S,5S,6S,7R,9R,10R,11E,13E,16R)-10-acetyloxy-6-[5-(4-acetyloxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

Drug info:

PubChemData

Smile

CCC(=O)O[C@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)OC(=O)C)CC=O)C)OC(=O)C)C

DOS

IR

Vibrations