Geometry & MOs

Info

ID:

3231

PubChem CID:

9360

Reduced:

NO20C43H79 (1)

Stoich.:

AB20C43D79 (1)

Weight, g/mol:

929.519544

ΔHf, kcal/mol:

-1003.29

Dipole, Da:

8.77

IP(EA), eV:

 -9.04(0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;2,3,4,5,6-pentahydroxyhexanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O

DOS

IR

Vibrations