Geometry & MOs

Info

ID:

81486

PubChem CID:

49854779

Reduced:

NaPN2O16C38H74 (1)

Stoich.:

ABC2D16E38F74 (1)

Weight, g/mol:

986.515067

ΔHf, kcal/mol:

-944.78

Dipole, Da:

6.97

IP(EA), eV:

 -8.62(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

disodium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;2-hydroxypropane-1,2,3-tricarboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.OP(=O)(O)[O-].[Na+]

DOS

IR

Vibrations