Geometry & MOs

Info

ID:

17217

PubChem CID:

488995

Reduced:

N2O13C45H82 (1)

Stoich.:

A2B13C45D82 (1)

Weight, g/mol:

858.581691

ΔHf, kcal/mol:

-644.77

Dipole, Da:

3.45

IP(EA), eV:

 -8.79(0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S,5R,6R,9S,11R,12R,13R,14S)-10-(2-cyclohexylethoxyimino)-6-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Drug info:

PubChemData

Smile

CC[C@H]1[C@]([C@@H]([C@@H](C(=NOCCC2CCCCC2)[C@H](CC([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)OC3C[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)O)(C)O

DOS

IR

Vibrations