Geometry & MOs

Info

ID:

8952

PubChem CID:

83972

Reduced:

NO14C38H65 (1)

Stoich.:

AB14C38D65 (1)

Weight, g/mol:

759.440506

ΔHf, kcal/mol:

-680.64

Dipole, Da:

10.49

IP(EA), eV:

 -9.04(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C

DOS

IR

Vibrations